MMsINC Database Search


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MMsINC code: MMs01719847

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C(OC)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C18H20N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,19,21)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1368 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.66721	SlogP: 1.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0822205	Sterimol/B1: 1.99875	Sterimol/B2: 3.90928	Sterimol/B3: 4.33015
Sterimol/B4: 8.75845	Sterimol/L: 14.4225

Surface and Volume Properties
Accessible surface: 588.503	Positive charged surface: 405.094	Negative charged surface: 183.409	Volume: 316
Hydrophobic surface: 442.335	Hydrophilic surface: 146.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.