MMsINC Database Search


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MMsINC code: MMs00264065

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

o1c2c(c3cc(OC(=O)C)ccc13)C(=O)CCC2

InChI:

InChI=1/C14H12O4/c1-8(15)17-9-5-6-12-10(7-9)14-11(16)3-2-4-13(14)18-12/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.621 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.90912	SlogP: 2.87707	Reactive groups: 0

Topological Properties
Globularity: 0.0314006	Sterimol/B1: 2.97376	Sterimol/B2: 3.02113	Sterimol/B3: 3.08244
Sterimol/B4: 6.10719	Sterimol/L: 14.5129

Surface and Volume Properties
Accessible surface: 451.732	Positive charged surface: 271.893	Negative charged surface: 174.187	Volume: 223.75
Hydrophobic surface: 359.685	Hydrophilic surface: 92.047

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.