MMsINC Database Search


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MMsINC code: MMs01669345

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O=C1N(CCCCC1)CC(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C19H21NO3/c21-18-11-2-1-5-12-20(18)13-19(22)23-14-16-9-6-8-15-7-3-4-10-17(15)16/h3-4,6-10H,1-2,5,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9248 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.34714	SlogP: 3.552	Reactive groups: 1

Topological Properties
Globularity: 0.0472503	Sterimol/B1: 3.11194	Sterimol/B2: 3.86817	Sterimol/B3: 4.00258
Sterimol/B4: 6.9391	Sterimol/L: 16.2991

Surface and Volume Properties
Accessible surface: 568.09	Positive charged surface: 356.397	Negative charged surface: 200.622	Volume: 309.75
Hydrophobic surface: 506.303	Hydrophilic surface: 61.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.