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MMsINC code: MMs02673146

Type: Ionized
Formula: C₂₀H₁₆NO₃-

SMILES:

O=C(NC(C)c1c2c(ccc1)cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H17NO3/c1-13(15-12-6-8-14-7-2-3-9-16(14)15)21-19(22)17-10-4-5-11-18(17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4978 kcal/mol

Physical Properties
Molecular Weight: 318.352 g/mol	logS: -5.73385	SlogP: 2.7898	Reactive groups: 0

Topological Properties
Globularity: 0.136299	Sterimol/B1: 2.22164	Sterimol/B2: 3.50645	Sterimol/B3: 5.87517
Sterimol/B4: 6.71295	Sterimol/L: 14.9287

Surface and Volume Properties
Accessible surface: 555.697	Positive charged surface: 270.12	Negative charged surface: 276.605	Volume: 310.125
Hydrophobic surface: 434.496	Hydrophilic surface: 121.201

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

MMs02673145
PUBCHEM-ZINC00395554