MMsINC Database Search


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MMsINC code: MMs01392658

Type: Ionized
Formula: C₁₇H₁₂NO₅-

SMILES:

Oc1c(cc(cc1C)CN1C(=O)c2c(cccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C17H13NO5/c1-9-6-10(7-13(14(9)19)17(22)23)8-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,8H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7622 kcal/mol

Physical Properties
Molecular Weight: 310.285 g/mol	logS: -3.731	SlogP: 1.12672	Reactive groups: 0

Topological Properties
Globularity: 0.1242	Sterimol/B1: 2.26436	Sterimol/B2: 2.79222	Sterimol/B3: 4.8426
Sterimol/B4: 7.95687	Sterimol/L: 13.9161

Surface and Volume Properties
Accessible surface: 513.27	Positive charged surface: 261.604	Negative charged surface: 251.666	Volume: 273.75
Hydrophobic surface: 328.407	Hydrophilic surface: 184.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01392657
ENAMINE-ZINC03355925