MMsINC Database Search


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MMsINC code: MMs02313761

Type: Neutral
Formula: C₁₄H₂₀ClNO₃

SMILES:

Clc1cc(ccc1OC)CC(N)C(OCCCC)=O

InChI:

InChI=1/C14H20ClNO3/c1-3-4-7-19-14(17)12(16)9-10-5-6-13(18-2)11(15)8-10/h5-6,8,12H,3-4,7,9,16H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8443 kcal/mol

Physical Properties
Molecular Weight: 285.771 g/mol	logS: -3.34831	SlogP: 2.56167	Reactive groups: 0

Topological Properties
Globularity: 0.0236525	Sterimol/B1: 2.887	Sterimol/B2: 3.08161	Sterimol/B3: 4.3038
Sterimol/B4: 5.42174	Sterimol/L: 18.9082

Surface and Volume Properties
Accessible surface: 555.302	Positive charged surface: 366.565	Negative charged surface: 188.738	Volume: 274.875
Hydrophobic surface: 449.725	Hydrophilic surface: 105.577

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.