MMsINC Database Search


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MMsINC code: MMs02097142

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(OC)=O)c(nc12)C

InChI:

InChI=1/C15H11NO4/c1-8-10(15(18)19-2)7-11-13(17)9-5-3-4-6-12(9)20-14(11)16-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4154 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -3.75488	SlogP: 2.51332	Reactive groups: 0

Topological Properties
Globularity: 0.0111527	Sterimol/B1: 2.40016	Sterimol/B2: 2.46953	Sterimol/B3: 2.5096
Sterimol/B4: 6.97284	Sterimol/L: 14.9138

Surface and Volume Properties
Accessible surface: 475.898	Positive charged surface: 305.091	Negative charged surface: 170.807	Volume: 241.25
Hydrophobic surface: 384.305	Hydrophilic surface: 91.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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.