MMsINC Database Search


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MMsINC code: MMs03952513

Type: Ionized
Formula: C₁₇H₁₃ClNO₃-

SMILES:

Clc1cc(NC(=O)\C=C(\C)/c2ccccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C17H14ClNO3/c1-11(12-5-3-2-4-6-12)9-16(20)19-15-10-13(18)7-8-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/p-1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7436 kcal/mol

Physical Properties
Molecular Weight: 314.748 g/mol	logS: -5.15523	SlogP: 2.7455	Reactive groups: 0

Topological Properties
Globularity: 0.0528527	Sterimol/B1: 2.46134	Sterimol/B2: 3.11232	Sterimol/B3: 4.27522
Sterimol/B4: 7.73223	Sterimol/L: 16.4455

Surface and Volume Properties
Accessible surface: 547.076	Positive charged surface: 248.63	Negative charged surface: 298.446	Volume: 287.25
Hydrophobic surface: 441.748	Hydrophilic surface: 105.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03952512
VITASM-ZINC04548917