MMsINC Database Search


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MMsINC code: MMs01197857

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=O)CC(c1ccc(cc1C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19NO2/c1-12-7-8-14(13(2)9-12)16(10-19(21)22)17-11-20-18-6-4-3-5-15(17)18/h3-9,11,16,20H,10H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8881 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.17787	SlogP: 4.39134	Reactive groups: 0

Topological Properties
Globularity: 0.264793	Sterimol/B1: 3.00128	Sterimol/B2: 3.9891	Sterimol/B3: 5.28911
Sterimol/B4: 7.2672	Sterimol/L: 14.3343

Surface and Volume Properties
Accessible surface: 526.495	Positive charged surface: 312.381	Negative charged surface: 212.147	Volume: 294.625
Hydrophobic surface: 406.155	Hydrophilic surface: 120.34

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01197858
COMGENEX-ZINC06735661