MMsINC Database Search


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MMsINC code: MMs01459557

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C15H12O4/c16-13-8-4-7-12(9-13)15(18)19-10-14(17)11-5-2-1-3-6-11/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0877 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.50391	SlogP: 2.4319	Reactive groups: 0

Topological Properties
Globularity: 0.00390995	Sterimol/B1: 2.30536	Sterimol/B2: 2.4441	Sterimol/B3: 3.52827
Sterimol/B4: 4.54022	Sterimol/L: 16.6615

Surface and Volume Properties
Accessible surface: 495.007	Positive charged surface: 264.579	Negative charged surface: 230.428	Volume: 241.875
Hydrophobic surface: 368.247	Hydrophilic surface: 126.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.