MMsINC Database Search


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MMsINC code: MMs03695369

Type: Neutral
Formula: C₁₅H₂₀ClNO₂

SMILES:

Clc1cc2c(NC(OC2(C(C)(C)C)CCC)=O)cc1

InChI:

InChI=1/C15H20ClNO2/c1-5-8-15(14(2,3)4)11-9-10(16)6-7-12(11)17-13(18)19-15/h6-7,9H,5,8H2,1-4H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1759 kcal/mol

Physical Properties
Molecular Weight: 281.783 g/mol	logS: -4.4972	SlogP: 5.2551	Reactive groups: 0

Topological Properties
Globularity: 0.468646	Sterimol/B1: 3.66705	Sterimol/B2: 3.98907	Sterimol/B3: 5.22674
Sterimol/B4: 7.0565	Sterimol/L: 10.8607

Surface and Volume Properties
Accessible surface: 470.346	Positive charged surface: 252.952	Negative charged surface: 217.393	Volume: 267.875
Hydrophobic surface: 328.037	Hydrophilic surface: 142.309

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

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.