MMsINC Database Search


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MMsINC code: MMs02113079

Type: Neutral
Formula: C₁₈H₂₁Cl₂NO

SMILES:

Clc1ccc(cc1)C(O)(CNCCCC)c1ccc(Cl)cc1

InChI:

InChI=1/C18H21Cl2NO/c1-2-3-12-21-13-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,21-22H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0555 kcal/mol

Physical Properties
Molecular Weight: 338.278 g/mol	logS: -5.20352	SlogP: 4.9305	Reactive groups: 0

Topological Properties
Globularity: 0.117601	Sterimol/B1: 3.75509	Sterimol/B2: 4.07452	Sterimol/B3: 4.38445
Sterimol/B4: 7.86747	Sterimol/L: 16.9148

Surface and Volume Properties
Accessible surface: 600.777	Positive charged surface: 315.042	Negative charged surface: 285.734	Volume: 322.875
Hydrophobic surface: 541.588	Hydrophilic surface: 59.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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.