MMsINC Database Search


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MMsINC code: MMs02864673

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

ClC(C(=O)Nc1ccc(cc1)C(OCCCC)=O)C

InChI:

InChI=1/C14H18ClNO3/c1-3-4-9-19-14(18)11-5-7-12(8-6-11)16-13(17)10(2)15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9051 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -4.10539	SlogP: 3.6292	Reactive groups: 0

Topological Properties
Globularity: 0.014768	Sterimol/B1: 2.56974	Sterimol/B2: 3.02858	Sterimol/B3: 3.64085
Sterimol/B4: 4.84275	Sterimol/L: 19.4583

Surface and Volume Properties
Accessible surface: 557.431	Positive charged surface: 329.993	Negative charged surface: 227.438	Volume: 270.625
Hydrophobic surface: 373.09	Hydrophilic surface: 184.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.