MMsINC Database Search


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MMsINC code: MMs00730073

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

Clc1cccc(NC(=O)C(=O)NCCCO)c1C

InChI:

InChI=1/C12H15ClN2O3/c1-8-9(13)4-2-5-10(8)15-12(18)11(17)14-6-3-7-16/h2,4-5,16H,3,6-7H2,1H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2757 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.65353	SlogP: 1.08552	Reactive groups: 0

Topological Properties
Globularity: 0.0191106	Sterimol/B1: 1.969	Sterimol/B2: 2.62759	Sterimol/B3: 2.91827
Sterimol/B4: 6.79345	Sterimol/L: 17.5399

Surface and Volume Properties
Accessible surface: 503.213	Positive charged surface: 300.591	Negative charged surface: 202.622	Volume: 245
Hydrophobic surface: 362.775	Hydrophilic surface: 140.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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.