MMsINC Database Search


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MMsINC code: MMs00716235

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(CCC)C)C

InChI:

InChI=1/C14H19Cl2NO2/c1-4-5-9(2)17-14(18)10(3)19-13-7-6-11(15)8-12(13)16/h6-10H,4-5H2,1-3H3,(H,17,18)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0613 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -4.77503	SlogP: 4.0655	Reactive groups: 0

Topological Properties
Globularity: 0.0896765	Sterimol/B1: 2.46761	Sterimol/B2: 3.98196	Sterimol/B3: 4.33859
Sterimol/B4: 6.97777	Sterimol/L: 16.1832

Surface and Volume Properties
Accessible surface: 556.506	Positive charged surface: 288.458	Negative charged surface: 268.048	Volume: 283.375
Hydrophobic surface: 461.351	Hydrophilic surface: 95.155

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

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.