MMsINC Database Search


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MMsINC code: MMs02902090

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C=O

InChI:

InChI=1/C15H14O2/c1-12-5-4-6-13(9-12)11-17-15-8-3-2-7-14(15)10-16/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1019 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.68319	SlogP: 3.65292	Reactive groups: 1

Topological Properties
Globularity: 0.119343	Sterimol/B1: 2.22058	Sterimol/B2: 4.42131	Sterimol/B3: 4.50955
Sterimol/B4: 5.9126	Sterimol/L: 14.0963

Surface and Volume Properties
Accessible surface: 471.235	Positive charged surface: 276.433	Negative charged surface: 194.802	Volume: 233.875
Hydrophobic surface: 404.405	Hydrophilic surface: 66.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.