MMsINC Database Search


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MMsINC code: MMs00409988

Type: Neutral
Formula: C₁₃H₁₆ClNO₃

SMILES:

Clc1cc(ccc1OC)C(=O)NCC1OCCC1

InChI:

InChI=1/C13H16ClNO3/c1-17-12-5-4-9(7-11(12)14)13(16)15-8-10-3-2-6-18-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7441 kcal/mol

Physical Properties
Molecular Weight: 269.728 g/mol	logS: -3.0107	SlogP: 2.2574	Reactive groups: 0

Topological Properties
Globularity: 0.0231224	Sterimol/B1: 2.9763	Sterimol/B2: 3.06356	Sterimol/B3: 4.52309
Sterimol/B4: 4.77044	Sterimol/L: 16.6623

Surface and Volume Properties
Accessible surface: 505.195	Positive charged surface: 332.585	Negative charged surface: 172.61	Volume: 250.125
Hydrophobic surface: 448.15	Hydrophilic surface: 57.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.