MMsINC Database Search


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MMsINC code: MMs02207637

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\N1CCOCC1

InChI:

InChI=1/C14H13ClN2O3/c15-11-3-1-10(2-4-11)13-16-12(14(18)20-13)9-17-5-7-19-8-6-17/h1-4,9H,5-8H2/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.16 kcal/mol

Physical Properties
Molecular Weight: 292.722 g/mol	logS: -3.97952	SlogP: 1.817	Reactive groups: 0

Topological Properties
Globularity: 0.0331906	Sterimol/B1: 3.02678	Sterimol/B2: 3.41584	Sterimol/B3: 4.73255
Sterimol/B4: 5.26216	Sterimol/L: 15.7357

Surface and Volume Properties
Accessible surface: 503.706	Positive charged surface: 293.132	Negative charged surface: 210.574	Volume: 256.75
Hydrophobic surface: 401.856	Hydrophilic surface: 101.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.