MMsINC Database Search


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MMsINC code: MMs00072236

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)CCc1ccccc1)cccc2)C

InChI:

InChI=1/C19H17NO3/c1-23-19(22)16-13-20(17-10-6-5-9-15(16)17)18(21)12-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6911 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.04912	SlogP: 3.70087	Reactive groups: 0

Topological Properties
Globularity: 0.0478707	Sterimol/B1: 2.30151	Sterimol/B2: 3.61738	Sterimol/B3: 3.62183
Sterimol/B4: 10.2464	Sterimol/L: 15.9973

Surface and Volume Properties
Accessible surface: 571.043	Positive charged surface: 340.085	Negative charged surface: 225.069	Volume: 305.25
Hydrophobic surface: 493.857	Hydrophilic surface: 77.186

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.