MMsINC Database Search


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MMsINC code: MMs03086898

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1ccccc1\C=C\C(=O)c1c2cc(O)ccc2n(C)c1C

InChI:

InChI=1/C19H16ClNO2/c1-12-19(15-11-14(22)8-9-17(15)21(12)2)18(23)10-7-13-5-3-4-6-16(13)20/h3-11,22H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5108 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -4.83315	SlogP: 5.10102	Reactive groups: 1

Topological Properties
Globularity: 0.101409	Sterimol/B1: 2.21993	Sterimol/B2: 3.8423	Sterimol/B3: 5.13866
Sterimol/B4: 8.84215	Sterimol/L: 15.2184

Surface and Volume Properties
Accessible surface: 576.698	Positive charged surface: 294.25	Negative charged surface: 278.036	Volume: 308.875
Hydrophobic surface: 491.17	Hydrophilic surface: 85.528

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

MMs03086899
PUBCHEM-ZINC04007026