MMsINC Database Search


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MMsINC code: MMs00740766

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

Oc1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.96 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.39799	SlogP: 1.68407	Reactive groups: 0

Topological Properties
Globularity: 0.160434	Sterimol/B1: 3.43802	Sterimol/B2: 4.10423	Sterimol/B3: 4.31991
Sterimol/B4: 8.07022	Sterimol/L: 12.8158

Surface and Volume Properties
Accessible surface: 514.409	Positive charged surface: 270.949	Negative charged surface: 243.459	Volume: 275.625
Hydrophobic surface: 321.884	Hydrophilic surface: 192.525

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00740767
CHEMBRIDGE-ZINC02911919