MMsINC Database Search


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MMsINC code: MMs01860089

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)NC(C(OC)=O)C

InChI:

InChI=1/C13H17ClN2O3/c1-9(12(17)19-2)16-13(18)15-8-7-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,15,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9445 kcal/mol

Physical Properties
Molecular Weight: 284.743 g/mol	logS: -2.90337	SlogP: 1.74317	Reactive groups: 1

Topological Properties
Globularity: 0.0365321	Sterimol/B1: 2.05241	Sterimol/B2: 2.96851	Sterimol/B3: 3.73043
Sterimol/B4: 5.62747	Sterimol/L: 19.3189

Surface and Volume Properties
Accessible surface: 549.351	Positive charged surface: 338.894	Negative charged surface: 210.457	Volume: 268.125
Hydrophobic surface: 431.302	Hydrophilic surface: 118.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.