MMsINC Database Search


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MMsINC code: MMs01622451

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(OC)cc1)C

InChI:

InChI=1/C17H18ClNO3/c1-12(13-3-5-14(18)6-4-13)19-17(20)11-22-16-9-7-15(21-2)8-10-16/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2066 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.48761	SlogP: 3.7003	Reactive groups: 0

Topological Properties
Globularity: 0.0357143	Sterimol/B1: 2.29198	Sterimol/B2: 2.57632	Sterimol/B3: 4.8645
Sterimol/B4: 6.89279	Sterimol/L: 19.011

Surface and Volume Properties
Accessible surface: 596.719	Positive charged surface: 342.241	Negative charged surface: 254.478	Volume: 303.25
Hydrophobic surface: 519.885	Hydrophilic surface: 76.834

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.