MMsINC Database Search


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MMsINC code: MMs02900396

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC=C

InChI:

InChI=1/C14H13ClN2O2/c1-3-8-16-14(18)12-9(2)19-17-13(12)10-6-4-5-7-11(10)15/h3-7H,1,8H2,2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.023 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -4.11645	SlogP: 3.21922	Reactive groups: 0

Topological Properties
Globularity: 0.157322	Sterimol/B1: 2.55316	Sterimol/B2: 3.64455	Sterimol/B3: 4.68311
Sterimol/B4: 8.1314	Sterimol/L: 12.4982

Surface and Volume Properties
Accessible surface: 510.877	Positive charged surface: 244.73	Negative charged surface: 266.147	Volume: 255.75
Hydrophobic surface: 398.152	Hydrophilic surface: 112.725

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.