MMsINC Database Search


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MMsINC code: MMs00920069

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NC(CC)C

InChI:

InChI=1/C14H15ClN2O2/c1-3-9(2)16-14(18)12-8-13(19-17-12)10-5-4-6-11(15)7-10/h4-9H,3H2,1-2H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8212 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -4.31594	SlogP: 3.5233	Reactive groups: 0

Topological Properties
Globularity: 0.0451338	Sterimol/B1: 2.28252	Sterimol/B2: 2.38291	Sterimol/B3: 4.88918
Sterimol/B4: 5.87196	Sterimol/L: 16.2457

Surface and Volume Properties
Accessible surface: 522.844	Positive charged surface: 267.415	Negative charged surface: 255.429	Volume: 260.5
Hydrophobic surface: 410.358	Hydrophilic surface: 112.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.