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MMsINC code: MMs01412847

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)CC(=O)NC1CCCCC1

InChI:

InChI=1/C19H21NO3/c21-18(20-17-8-2-1-3-9-17)13-23-19(22)16-11-10-14-6-4-5-7-15(14)12-16/h4-7,10-12,17H,1-3,8-9,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6324 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.2882	SlogP: 3.4455	Reactive groups: 0

Topological Properties
Globularity: 0.0206881	Sterimol/B1: 3.12116	Sterimol/B2: 3.21119	Sterimol/B3: 3.35934
Sterimol/B4: 5.13379	Sterimol/L: 19.6105

Surface and Volume Properties
Accessible surface: 596.824	Positive charged surface: 379.533	Negative charged surface: 206.22	Volume: 309.75
Hydrophobic surface: 513.111	Hydrophilic surface: 83.713

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.