MMsINC Database Search


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MMsINC code: MMs00453490

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₃

SMILES:

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

InChI:

InChI=1/C15H21ClN2O3/c1-10(2)9-13(14(19)20)18-15(21)17-8-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1325 kcal/mol

Physical Properties
Molecular Weight: 312.797 g/mol	logS: -3.72325	SlogP: 2.68097	Reactive groups: 1

Topological Properties
Globularity: 0.0543414	Sterimol/B1: 2.57051	Sterimol/B2: 2.58487	Sterimol/B3: 4.25152
Sterimol/B4: 7.1387	Sterimol/L: 18.1343

Surface and Volume Properties
Accessible surface: 588.141	Positive charged surface: 337.31	Negative charged surface: 250.832	Volume: 296.875
Hydrophobic surface: 405.391	Hydrophilic surface: 182.75

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00453491
AURORAFEINCHEMIE-ZINC02434686