MMsINC Database Search


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MMsINC code: MMs00629454

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(OC(C(=O)NCc2ccc(cc2)C)C)ccc1

InChI:

InChI=1/C17H18ClNO2/c1-12-6-8-14(9-7-12)11-19-17(20)13(2)21-16-5-3-4-15(18)10-16/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3741 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.91115	SlogP: 3.99852	Reactive groups: 0

Topological Properties
Globularity: 0.0602624	Sterimol/B1: 3.10904	Sterimol/B2: 3.75902	Sterimol/B3: 3.90362
Sterimol/B4: 5.41044	Sterimol/L: 19.0258

Surface and Volume Properties
Accessible surface: 575.478	Positive charged surface: 307.985	Negative charged surface: 267.493	Volume: 295
Hydrophobic surface: 503.399	Hydrophilic surface: 72.079

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.