MMsINC Database Search


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MMsINC code: MMs01194959

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H16ClNO2/c1-20-11-16(14-4-2-3-5-17(14)20)15(10-18(21)22)12-6-8-13(19)9-7-12/h2-9,11,15H,10H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8416 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -3.85833	SlogP: 4.7975	Reactive groups: 0

Topological Properties
Globularity: 0.344631	Sterimol/B1: 2.38494	Sterimol/B2: 3.22466	Sterimol/B3: 5.87528
Sterimol/B4: 7.84286	Sterimol/L: 14.2768

Surface and Volume Properties
Accessible surface: 537.041	Positive charged surface: 293.14	Negative charged surface: 241.104	Volume: 294.75
Hydrophobic surface: 449.585	Hydrophilic surface: 87.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01194960
COMGENEX-ZINC06724322