MMsINC Database Search


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MMsINC code: MMs02859317

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC1C=Cc2c(c3c(cc2)c(c2c(c3)cccc2)C)C1O

InChI:

InChI=1/C19H16O2/c1-11-14-5-3-2-4-13(14)10-16-15(11)8-6-12-7-9-17(20)19(21)18(12)16/h2-10,17,19-21H,1H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7691 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.81126	SlogP: 3.81802	Reactive groups: 0

Topological Properties
Globularity: 0.0484418	Sterimol/B1: 2.28788	Sterimol/B2: 3.52582	Sterimol/B3: 3.62959
Sterimol/B4: 7.43325	Sterimol/L: 14.2383

Surface and Volume Properties
Accessible surface: 485.234	Positive charged surface: 276.983	Negative charged surface: 187.254	Volume: 272.375
Hydrophobic surface: 384.436	Hydrophilic surface: 100.798

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

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: no related molecules available.