MMsINC Database Search


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MMsINC code: MMs02949108

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)C(=O)N1CCCC1

InChI:

InChI=1/C19H20ClNO3/c1-23-17-12-15(19(22)21-9-5-6-10-21)11-16(20)18(17)24-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.666 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -4.58035	SlogP: 4.43	Reactive groups: 0

Topological Properties
Globularity: 0.0252962	Sterimol/B1: 2.46458	Sterimol/B2: 2.61468	Sterimol/B3: 3.88647
Sterimol/B4: 7.95037	Sterimol/L: 18.2583

Surface and Volume Properties
Accessible surface: 595.694	Positive charged surface: 378.279	Negative charged surface: 217.415	Volume: 328
Hydrophobic surface: 544.434	Hydrophilic surface: 51.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.