MMsINC Database Search


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MMsINC code: MMs03322596

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(C(=O)\C(=C/C(OC)=O)\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H13NO4/c1-18-13(16)7-10(14(17)19-2)11-8-15-12-6-4-3-5-9(11)12/h3-8,15H,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5996 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.98009	SlogP: 1.8973	Reactive groups: 0

Topological Properties
Globularity: 0.176581	Sterimol/B1: 2.42659	Sterimol/B2: 4.10851	Sterimol/B3: 4.83245
Sterimol/B4: 7.62442	Sterimol/L: 14.0739

Surface and Volume Properties
Accessible surface: 491.877	Positive charged surface: 337.872	Negative charged surface: 149.753	Volume: 242
Hydrophobic surface: 393.606	Hydrophilic surface: 98.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.