MMsINC Database Search


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MMsINC code: MMs02311799

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

ClCC(=O)Nc1cc(ccc1)C(OCCCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2821 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -4.2934	SlogP: 3.2109	Reactive groups: 1

Topological Properties
Globularity: 0.0143735	Sterimol/B1: 2.57595	Sterimol/B2: 2.8149	Sterimol/B3: 4.78836
Sterimol/B4: 5.95237	Sterimol/L: 18.4438

Surface and Volume Properties
Accessible surface: 560.154	Positive charged surface: 343.518	Negative charged surface: 216.636	Volume: 272.375
Hydrophobic surface: 382.15	Hydrophilic surface: 178.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.