MMsINC Database Search


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MMsINC code: MMs02723930

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc2OCCCOc2cc1C(NC(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C19H20ClNO4/c1-12(21-19(22)13-4-6-14(23-2)7-5-13)15-10-17-18(11-16(15)20)25-9-3-8-24-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7229 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.86216	SlogP: 4.0964	Reactive groups: 0

Topological Properties
Globularity: 0.048609	Sterimol/B1: 2.37413	Sterimol/B2: 2.48958	Sterimol/B3: 4.56663
Sterimol/B4: 8.58777	Sterimol/L: 16.2138

Surface and Volume Properties
Accessible surface: 605.97	Positive charged surface: 384.882	Negative charged surface: 221.087	Volume: 332.75
Hydrophobic surface: 524.033	Hydrophilic surface: 81.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.