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MMsINC code: MMs01290625

Type: Neutral
Formula: C₁₄H₁₇ClNO₃-

SMILES:

Clc1ccc(cc1)C(NC(=O)C(C)(C)C)CC(=O)[O-]

InChI:

InChI=1/C14H18ClNO3/c1-14(2,3)13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.641 kcal/mol

Physical Properties
Molecular Weight: 282.747 g/mol	logS: -3.01618	SlogP: 1.7789	Reactive groups: 0

Topological Properties
Globularity: 0.185667	Sterimol/B1: 2.86333	Sterimol/B2: 2.9057	Sterimol/B3: 4.40324
Sterimol/B4: 8.4869	Sterimol/L: 13.1978

Surface and Volume Properties
Accessible surface: 495.675	Positive charged surface: 256.913	Negative charged surface: 238.762	Volume: 265.75
Hydrophobic surface: 352.383	Hydrophilic surface: 143.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01290626
ENAMINE-ZINC03121467