MMsINC Database Search


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MMsINC code: MMs02304543

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

ClCCNCC(=O)c1ccc(cc1)CCC(OC)=O

InChI:

InChI=1/C14H18ClNO3/c1-19-14(18)7-4-11-2-5-12(6-3-11)13(17)10-16-9-8-15/h2-3,5-6,16H,4,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0186 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -2.54713	SlogP: 1.80327	Reactive groups: 1

Topological Properties
Globularity: 0.0277209	Sterimol/B1: 2.37282	Sterimol/B2: 2.91989	Sterimol/B3: 3.94329
Sterimol/B4: 5.18563	Sterimol/L: 19.932

Surface and Volume Properties
Accessible surface: 553.885	Positive charged surface: 352.591	Negative charged surface: 201.295	Volume: 271.75
Hydrophobic surface: 385.608	Hydrophilic surface: 168.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.