MMsINC Database Search


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MMsINC code: MMs02401192

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

Oc1ccc(cc1\C=C/c1ccccc1)C

InChI:

InChI=1/C15H14O/c1-12-7-10-15(16)14(11-12)9-8-13-5-3-2-4-6-13/h2-11,16H,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1054 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.05758	SlogP: 3.87102	Reactive groups: 0

Topological Properties
Globularity: 0.196905	Sterimol/B1: 2.14911	Sterimol/B2: 2.35634	Sterimol/B3: 4.93859
Sterimol/B4: 7.38481	Sterimol/L: 11.4593

Surface and Volume Properties
Accessible surface: 411.683	Positive charged surface: 249.895	Negative charged surface: 161.787	Volume: 222.5
Hydrophobic surface: 367.312	Hydrophilic surface: 44.371

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.