MMsINC Database Search


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MMsINC code: MMs03419735

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C1(O)CCN(CC1)C(OCC)=O

InChI:

InChI=1/C14H18ClNO3/c1-2-19-13(17)16-9-7-14(18,8-10-16)11-3-5-12(15)6-4-11/h3-6,18H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1465 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -2.91318	SlogP: 3.0914	Reactive groups: 0

Topological Properties
Globularity: 0.121524	Sterimol/B1: 2.26336	Sterimol/B2: 3.79771	Sterimol/B3: 4.4105
Sterimol/B4: 5.64352	Sterimol/L: 16.737

Surface and Volume Properties
Accessible surface: 513.573	Positive charged surface: 317.831	Negative charged surface: 195.743	Volume: 265.5
Hydrophobic surface: 428.562	Hydrophilic surface: 85.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.