MMsINC Database Search


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MMsINC code: MMs02792108

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

OCc1ccc(cc1)-c1cc(ccc1)C

InChI:

InChI=1/C14H14O/c1-11-3-2-4-14(9-11)13-7-5-12(10-15)6-8-13/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0957 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -4.0562	SlogP: 3.42072	Reactive groups: 0

Topological Properties
Globularity: 0.0163783	Sterimol/B1: 2.3271	Sterimol/B2: 2.50885	Sterimol/B3: 2.85341
Sterimol/B4: 6.04708	Sterimol/L: 14.025

Surface and Volume Properties
Accessible surface: 429.418	Positive charged surface: 241.48	Negative charged surface: 177.318	Volume: 211.75
Hydrophobic surface: 366.541	Hydrophilic surface: 62.877

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.