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MMsINC code: MMs02360925

Type: Ionized
Formula: C₁₈H₁₅NO₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H17NO5/c20-16(21)11-10-15(18(23)24)19-17(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)(H,23,24)/p-2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6207 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.55366	SlogP: -0.268	Reactive groups: 0

Topological Properties
Globularity: 0.0736179	Sterimol/B1: 3.38259	Sterimol/B2: 4.90899	Sterimol/B3: 5.01943
Sterimol/B4: 5.21351	Sterimol/L: 17.0473

Surface and Volume Properties
Accessible surface: 572.031	Positive charged surface: 271.798	Negative charged surface: 295.437	Volume: 301.25
Hydrophobic surface: 360.037	Hydrophilic surface: 211.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02360924
NCID-ZINC01746755