MMsINC Database Search


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MMsINC code: MMs02246611

Type: Neutral
Formula: C₁₉H₃₀ClNO

SMILES:

Clc1ccc(cc1)C(O)CN1CCCCC1CCCCCC

InChI:

InChI=1/C19H30ClNO/c1-2-3-4-5-8-18-9-6-7-14-21(18)15-19(22)16-10-12-17(20)13-11-16/h10-13,18-19,22H,2-9,14-15H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9525 kcal/mol

Physical Properties
Molecular Weight: 323.908 g/mol	logS: -5.13209	SlogP: 5.2938	Reactive groups: 0

Topological Properties
Globularity: 0.0652853	Sterimol/B1: 3.05558	Sterimol/B2: 4.14115	Sterimol/B3: 5.13764
Sterimol/B4: 8.50778	Sterimol/L: 16.5325

Surface and Volume Properties
Accessible surface: 632.174	Positive charged surface: 419.734	Negative charged surface: 212.441	Volume: 341.875
Hydrophobic surface: 573.26	Hydrophilic surface: 58.914

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02246612
NCID-ZINC01592048