MMsINC Database Search


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MMsINC code: MMs02893641

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(cc1)CCC

InChI:

InChI=1/C19H16ClNO2/c1-2-4-12-7-9-13(10-8-12)17-11-15(19(22)23)14-5-3-6-16(20)18(14)21-17/h3,5-11H,2,4H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1108 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.57665	SlogP: 5.20587	Reactive groups: 0

Topological Properties
Globularity: 0.017126	Sterimol/B1: 2.47733	Sterimol/B2: 3.30322	Sterimol/B3: 5.78645
Sterimol/B4: 6.02159	Sterimol/L: 17.1724

Surface and Volume Properties
Accessible surface: 563.702	Positive charged surface: 294.314	Negative charged surface: 259.031	Volume: 305.25
Hydrophobic surface: 435.112	Hydrophilic surface: 128.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02893642
PUBCHEM-ZINC02526056