MMsINC Database Search


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MMsINC code: MMs00870307

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

o1c2c(c3cc(O)ccc13)C(=O)C(CC2)C(OCC)=O

InChI:

InChI=1/C15H14O5/c1-2-19-15(18)9-4-6-12-13(14(9)17)10-7-8(16)3-5-11(10)20-12/h3,5,7,9,16H,2,4,6H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7971 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -3.80359	SlogP: 2.44657	Reactive groups: 0

Topological Properties
Globularity: 0.0283202	Sterimol/B1: 2.57368	Sterimol/B2: 2.96658	Sterimol/B3: 3.2053
Sterimol/B4: 7.35747	Sterimol/L: 15.0016

Surface and Volume Properties
Accessible surface: 493.801	Positive charged surface: 319.738	Negative charged surface: 168.57	Volume: 249.625
Hydrophobic surface: 350.82	Hydrophilic surface: 142.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.