MMsINC Database Search


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MMsINC code: MMs02671363

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C15H14O2/c1-2-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-10,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1296 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.96335	SlogP: 3.6519	Reactive groups: 0

Topological Properties
Globularity: 0.00815106	Sterimol/B1: 2.38059	Sterimol/B2: 2.40219	Sterimol/B3: 3.61281
Sterimol/B4: 4.26858	Sterimol/L: 16.0397

Surface and Volume Properties
Accessible surface: 459.564	Positive charged surface: 251.827	Negative charged surface: 195.769	Volume: 230.875
Hydrophobic surface: 354.476	Hydrophilic surface: 105.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.