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MMsINC code: MMs03075138

Type: Ionized
Formula: C₁₈H₁₇NO₄-2

SMILES:

O=C([O-])C(\C(=C(\C)/c1c2c(n(c1)C)cccc2)\C(=O)[O-])=C(C)C

InChI:

InChI=1/C18H19NO4/c1-10(2)15(17(20)21)16(18(22)23)11(3)13-9-19(4)14-8-6-5-7-12(13)14/h5-9H,1-4H3,(H,20,21)(H,22,23)/p-2/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0983 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.06736	SlogP: 1.1472	Reactive groups: 0

Topological Properties
Globularity: 0.104468	Sterimol/B1: 3.12113	Sterimol/B2: 3.49836	Sterimol/B3: 5.48941
Sterimol/B4: 6.61853	Sterimol/L: 14.5714

Surface and Volume Properties
Accessible surface: 535.323	Positive charged surface: 296.16	Negative charged surface: 236.819	Volume: 301.5
Hydrophobic surface: 394.215	Hydrophilic surface: 141.108

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:

MMs03075137
PUBCHEM-ZINC03767769