MMsINC Database Search


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MMsINC code: MMs03076666

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

OC1CCC(=O)c2c1cc1c(c(cc(O)c1)C)c2O

InChI:

InChI=1/C15H14O4/c1-7-4-9(16)5-8-6-10-11(17)2-3-12(18)14(10)15(19)13(7)8/h4-6,11,16-17,19H,2-3H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0062 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.32124	SlogP: 2.66482	Reactive groups: 0

Topological Properties
Globularity: 0.0412	Sterimol/B1: 2.28835	Sterimol/B2: 3.05659	Sterimol/B3: 3.19834
Sterimol/B4: 6.7882	Sterimol/L: 12.456

Surface and Volume Properties
Accessible surface: 440.594	Positive charged surface: 276.344	Negative charged surface: 153.963	Volume: 237.125
Hydrophobic surface: 288.365	Hydrophilic surface: 152.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.