MMsINC Database Search


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MMsINC code: MMs01258196

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(ccc2OC)C)C)cc1

InChI:

InChI=1/C17H18ClNO3/c1-11-4-9-16(21-3)15(10-11)19-17(20)12(2)22-14-7-5-13(18)6-8-14/h4-10,12H,1-3H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.503 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -5.01749	SlogP: 4.06302	Reactive groups: 0

Topological Properties
Globularity: 0.0473001	Sterimol/B1: 2.00051	Sterimol/B2: 2.95851	Sterimol/B3: 4.02053
Sterimol/B4: 8.9059	Sterimol/L: 17.3307

Surface and Volume Properties
Accessible surface: 585.869	Positive charged surface: 338.44	Negative charged surface: 247.429	Volume: 301.125
Hydrophobic surface: 522.595	Hydrophilic surface: 63.274

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.