MMsINC Database Search


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MMsINC code: MMs02301457

Type: Neutral
Formula: C₁₄H₂₀ClNO

SMILES:

Clc1ccc(cc1)C(O)C(N1CCCCC1)C

InChI:

InChI=1/C14H20ClNO/c1-11(16-9-3-2-4-10-16)14(17)12-5-7-13(15)8-6-12/h5-8,11,14,17H,2-4,9-10H2,1H3/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5753 kcal/mol

Physical Properties
Molecular Weight: 253.773 g/mol	logS: -2.86944	SlogP: 3.3433	Reactive groups: 0

Topological Properties
Globularity: 0.248429	Sterimol/B1: 2.311	Sterimol/B2: 2.9248	Sterimol/B3: 4.55977
Sterimol/B4: 7.48011	Sterimol/L: 11.8208

Surface and Volume Properties
Accessible surface: 455.584	Positive charged surface: 275.787	Negative charged surface: 179.797	Volume: 250.75
Hydrophobic surface: 403.157	Hydrophilic surface: 52.427

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

MMs02301458
NCID-ZINC01665293