MMsINC Database Search


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MMsINC code: MMs03230220

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O=C(\C=C(/O)\CCC(C)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C18H20O2/c1-13(7-10-18(20)11-14(2)19)16-9-8-15-5-3-4-6-17(15)12-16/h3-6,8-9,11-13,20H,7,10H2,1-2H3/b18-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5551 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.72876	SlogP: 4.7544	Reactive groups: 1

Topological Properties
Globularity: 0.08637	Sterimol/B1: 2.02385	Sterimol/B2: 2.55492	Sterimol/B3: 5.56192
Sterimol/B4: 6.01845	Sterimol/L: 17.1971

Surface and Volume Properties
Accessible surface: 533.271	Positive charged surface: 309.31	Negative charged surface: 213.868	Volume: 282.125
Hydrophobic surface: 448.513	Hydrophilic surface: 84.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03230221 PUBCHEM-ZINC05276008	MMs03230222 PUBCHEM-ZINC05276008	MMs03230224 PUBCHEM-ZINC05276008
MMs03230223 PUBCHEM-ZINC05276008