MMsINC Database Search


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MMsINC code: MMs02443326

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

Oc1ccc(cc1)C\C=C/c1ccccc1

InChI:

InChI=1/C15H14O/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-7,9-12,16H,8H2/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1866 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.27203	SlogP: 3.64807	Reactive groups: 0

Topological Properties
Globularity: 0.12515	Sterimol/B1: 3.14543	Sterimol/B2: 3.15146	Sterimol/B3: 4.67639
Sterimol/B4: 4.85147	Sterimol/L: 13.4095

Surface and Volume Properties
Accessible surface: 447.594	Positive charged surface: 257.143	Negative charged surface: 190.452	Volume: 224
Hydrophobic surface: 383.585	Hydrophilic surface: 64.009

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.