MMsINC Database Search


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MMsINC code: MMs02301027

Type: Neutral
Formula: C₁₈H₂₁Cl₂NO

SMILES:

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

InChI:

InChI=1/C18H21Cl2NO/c1-2-3-12-21-17(13-4-8-15(19)9-5-13)18(22)14-6-10-16(20)11-7-14/h4-11,17-18,21-22H,2-3,12H2,1H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0146 kcal/mol

Physical Properties
Molecular Weight: 338.278 g/mol	logS: -5.20352	SlogP: 5.3488	Reactive groups: 0

Topological Properties
Globularity: 0.104294	Sterimol/B1: 3.56344	Sterimol/B2: 4.39298	Sterimol/B3: 4.40474
Sterimol/B4: 7.71113	Sterimol/L: 16.925

Surface and Volume Properties
Accessible surface: 585.733	Positive charged surface: 307.954	Negative charged surface: 277.779	Volume: 322.625
Hydrophobic surface: 526.384	Hydrophilic surface: 59.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02301028
NCID-ZINC01664844