MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02937247

Type: Ionized
Formula: C₂₁H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)/C(=C/c1oc(cc1)-c1cc(ccc1C)C(=O)[O-])/C#N

InChI:

InChI=1/C21H14ClNO3/c1-13-2-3-15(21(24)25)11-19(13)20-9-8-18(26-20)10-16(12-23)14-4-6-17(22)7-5-14/h2-11H,1H3,(H,24,25)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0557 kcal/mol

Physical Properties
Molecular Weight: 362.792 g/mol	logS: -7.60393	SlogP: 4.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0639562	Sterimol/B1: 2.28025	Sterimol/B2: 2.38655	Sterimol/B3: 5.21449
Sterimol/B4: 6.79572	Sterimol/L: 19.7841

Surface and Volume Properties
Accessible surface: 607.237	Positive charged surface: 260.831	Negative charged surface: 346.406	Volume: 335.5
Hydrophobic surface: 465.241	Hydrophilic surface: 141.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02937246
PUBCHEM-ZINC02849031