MMsINC Database Search


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MMsINC code: MMs03303608

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

o1c(ccc1C)C(c1cc(ccc1O)C)c1ccc(cc1)C

InChI:

InChI=1/C20H20O2/c1-13-4-8-16(9-5-13)20(19-11-7-15(3)22-19)17-12-14(2)6-10-18(17)21/h4-12,20-21H,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7259 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -5.48112	SlogP: 5.09066	Reactive groups: 0

Topological Properties
Globularity: 0.417364	Sterimol/B1: 3.39019	Sterimol/B2: 5.31255	Sterimol/B3: 5.84554
Sterimol/B4: 6.66263	Sterimol/L: 12.3783

Surface and Volume Properties
Accessible surface: 568.691	Positive charged surface: 335.401	Negative charged surface: 233.29	Volume: 304.375
Hydrophobic surface: 530.862	Hydrophilic surface: 37.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.