MMsINC Database Search


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MMsINC code: MMs02414997

Type: Neutral
Formula: C₁₉H₂₅ClO

SMILES:

Clc1cc(ccc1)C1(O)C2C(C3C1CCCC3)CCCC2

InChI:

InChI=1/C19H25ClO/c20-14-7-5-6-13(12-14)19(21)17-10-3-1-8-15(17)16-9-2-4-11-18(16)19/h5-7,12,15-18,21H,1-4,8-11H2/t15-,16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3566 kcal/mol

Physical Properties
Molecular Weight: 304.861 g/mol	logS: -6.13689	SlogP: 5.4655	Reactive groups: 0

Topological Properties
Globularity: 0.267008	Sterimol/B1: 2.55875	Sterimol/B2: 3.52604	Sterimol/B3: 5.95857
Sterimol/B4: 7.50454	Sterimol/L: 13.03

Surface and Volume Properties
Accessible surface: 515.503	Positive charged surface: 334.087	Negative charged surface: 181.415	Volume: 302.5
Hydrophobic surface: 490.055	Hydrophilic surface: 25.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.