MMsINC Database Search


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MMsINC code: MMs02226431

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)=52.7657 kcal/mol

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

Topological Properties
Globularity: 0.0939353	Sterimol/B1: 3.0683	Sterimol/B2: 3.31428	Sterimol/B3: 4.58251
Sterimol/B4: 4.61673	Sterimol/L: 14.7664

Surface and Volume Properties
Accessible surface: 464.891	Positive charged surface: 264.18	Negative charged surface: 200.71	Volume: 225.625
Hydrophobic surface: 404.059	Hydrophilic surface: 60.832

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.