MMsINC Database Search


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MMsINC code: MMs01630022

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1NC(=O)C(Oc1ccccc1)CC)C

InChI:

InChI=1/C17H18ClNO2/c1-3-16(21-13-7-5-4-6-8-13)17(20)19-15-10-9-12(2)11-14(15)18/h4-11,16H,3H2,1-2H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.513 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.16888	SlogP: 4.44452	Reactive groups: 0

Topological Properties
Globularity: 0.0776014	Sterimol/B1: 2.3465	Sterimol/B2: 2.42079	Sterimol/B3: 5.77205
Sterimol/B4: 5.9615	Sterimol/L: 16.9829

Surface and Volume Properties
Accessible surface: 555.95	Positive charged surface: 297.708	Negative charged surface: 258.242	Volume: 291.875
Hydrophobic surface: 500.391	Hydrophilic surface: 55.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.