MMsINC Database Search


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MMsINC code: MMs03459497

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

OCc1c2c(cccc2)c(c2c1cccc2)CC

InChI:

InChI=1/C17H16O/c1-2-12-13-7-3-5-9-15(13)17(11-18)16-10-6-4-8-14(12)16/h3-10,18H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.295 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -5.9008	SlogP: 4.31407	Reactive groups: 0

Topological Properties
Globularity: 0.0629924	Sterimol/B1: 2.04901	Sterimol/B2: 3.50616	Sterimol/B3: 5.48931
Sterimol/B4: 6.85534	Sterimol/L: 11.8799

Surface and Volume Properties
Accessible surface: 459.101	Positive charged surface: 253.33	Negative charged surface: 183.215	Volume: 245.625
Hydrophobic surface: 379.512	Hydrophilic surface: 79.589

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

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.