MMsINC Database Search


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MMsINC code: MMs02900753

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(Cc1cc(ccc1)C)c1cc(ccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4619 kcal/mol

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

Topological Properties
Globularity: 0.097555	Sterimol/B1: 2.25863	Sterimol/B2: 2.46822	Sterimol/B3: 4.86737
Sterimol/B4: 5.03703	Sterimol/L: 14.921

Surface and Volume Properties
Accessible surface: 473.857	Positive charged surface: 275.404	Negative charged surface: 198.453	Volume: 234.625
Hydrophobic surface: 402.355	Hydrophilic surface: 71.502

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.