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VITASM-ZINC04149230

MMsINC code: MMs03952226

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

O1c2c(cccc2)C(=O)C(\C=N/C(Cc2ccccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/p-1/b20-11-/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3779 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -4.56599	SlogP: 0.83647	Reactive groups: 0

Topological Properties
Globularity: 0.104122	Sterimol/B1: 2.67759	Sterimol/B2: 3.66516	Sterimol/B3: 4.5514
Sterimol/B4: 7.23731	Sterimol/L: 15.5579

Surface and Volume Properties
Accessible surface: 560.739	Positive charged surface: 281.59	Negative charged surface: 279.149	Volume: 308.5
Hydrophobic surface: 398.913	Hydrophilic surface: 161.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03952223
VITASM-ZINC04149230