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MMsINC code: MMs00761347

Type: Ionized
Formula: C₁₈H₁₅NO₄-2

SMILES:

O=C([O-])Cc1cc2c3cc(ccc3n(c2cc1)CC)CC(=O)[O-]

InChI:

InChI=1/C18H17NO4/c1-2-19-15-5-3-11(9-17(20)21)7-13(15)14-8-12(10-18(22)23)4-6-16(14)19/h3-8H,2,9-10H2,1H3,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4474 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.32532	SlogP: 0.66554	Reactive groups: 0

Topological Properties
Globularity: 0.0562754	Sterimol/B1: 2.56538	Sterimol/B2: 2.92718	Sterimol/B3: 4.11295
Sterimol/B4: 8.79515	Sterimol/L: 15.7948

Surface and Volume Properties
Accessible surface: 538.45	Positive charged surface: 263.528	Negative charged surface: 264.67	Volume: 289.25
Hydrophobic surface: 339.729	Hydrophilic surface: 198.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00761346
CHEMBRIDGE-ZINC04079319