MMsINC Database Search


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MMsINC code: MMs00653418

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O1CCOC12CCN(CC2)C(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C17H19NO4/c1-12-13-4-2-3-5-14(13)22-15(12)16(19)18-8-6-17(7-9-18)20-10-11-21-17/h2-5H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3156 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.2262	SlogP: 2.72032	Reactive groups: 0

Topological Properties
Globularity: 0.0405503	Sterimol/B1: 2.03013	Sterimol/B2: 2.95613	Sterimol/B3: 3.47715
Sterimol/B4: 7.62843	Sterimol/L: 15.8332

Surface and Volume Properties
Accessible surface: 534.754	Positive charged surface: 384.222	Negative charged surface: 144.48	Volume: 284.875
Hydrophobic surface: 492.856	Hydrophilic surface: 41.898

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.