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MMsINC code: MMs00494581

Type: Ionized
Formula: C₁₈H₁₅NO₆-2

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1c(cccc1C)C

InChI:

InChI=1/C18H17NO6/c1-10-4-3-5-11(2)16(10)25-9-15(20)19-14-7-12(17(21)22)6-13(8-14)18(23)24/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2126 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -4.21233	SlogP: 0.04794	Reactive groups: 0

Topological Properties
Globularity: 0.112364	Sterimol/B1: 2.28162	Sterimol/B2: 5.01829	Sterimol/B3: 5.79614
Sterimol/B4: 7.33011	Sterimol/L: 17.0913

Surface and Volume Properties
Accessible surface: 591.809	Positive charged surface: 280.002	Negative charged surface: 311.807	Volume: 309.5
Hydrophobic surface: 359.737	Hydrophilic surface: 232.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs00494580
CHEMBLOCK-ZINC00079984