MMsINC Database Search


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MMsINC code: MMs00289463

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCCN1c2c(cc(cc2)C)C(=O)C1=O)c1ccccc1C

InChI:

InChI=1/C19H19NO3/c1-13-8-9-16-15(12-13)18(21)19(22)20(16)10-5-11-23-17-7-4-3-6-14(17)2/h3-4,6-9,12H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.101 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.61561	SlogP: 3.30184	Reactive groups: 0

Topological Properties
Globularity: 0.0827272	Sterimol/B1: 2.51997	Sterimol/B2: 3.85562	Sterimol/B3: 4.64436
Sterimol/B4: 7.22593	Sterimol/L: 17.5766

Surface and Volume Properties
Accessible surface: 587.932	Positive charged surface: 347.358	Negative charged surface: 240.575	Volume: 305.5
Hydrophobic surface: 494.967	Hydrophilic surface: 92.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.