MMsINC Database Search


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MMsINC code: MMs02498474

Type: Neutral
Formula: C₁₈H₂₂ClNO₂

SMILES:

ClN1CC2C3C(CCC2(C)C1=O)c1c(cc(OC)cc1)CC3

InChI:

InChI=1/C18H22ClNO2/c1-18-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(18)10-20(19)17(18)21/h4,6,9,14-16H,3,5,7-8,10H2,1-2H3/t14-,15+,16+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.671 kcal/mol

Physical Properties
Molecular Weight: 319.832 g/mol	logS: -4.7402	SlogP: 3.75347	Reactive groups: 0

Topological Properties
Globularity: 0.0746827	Sterimol/B1: 2.21757	Sterimol/B2: 2.87376	Sterimol/B3: 4.12037
Sterimol/B4: 6.53176	Sterimol/L: 16.7653

Surface and Volume Properties
Accessible surface: 520.384	Positive charged surface: 328.311	Negative charged surface: 192.073	Volume: 298.625
Hydrophobic surface: 459.868	Hydrophilic surface: 60.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.