MMsINC Database Search


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MMsINC code: MMs02857228

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

Oc1ccc(cc1)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C16H14O/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-13,17H/b8-4+,9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6236 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -5.02983	SlogP: 4.1188	Reactive groups: 0

Topological Properties
Globularity: 0.00117675	Sterimol/B1: 2.097	Sterimol/B2: 2.23363	Sterimol/B3: 3.59595
Sterimol/B4: 4.22948	Sterimol/L: 17.093

Surface and Volume Properties
Accessible surface: 495.669	Positive charged surface: 250.627	Negative charged surface: 245.043	Volume: 237.625
Hydrophobic surface: 444.157	Hydrophilic surface: 51.512

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.