MMsINC Database Search


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MMsINC code: MMs00918276

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(CCCC)c1ccc(cc1)CC=1C(=O)NC(=O)NC=1COCC

InChI:

InChI=1/C18H24N2O4/c1-3-5-10-24-14-8-6-13(7-9-14)11-15-16(12-23-4-2)19-18(22)20-17(15)21/h6-9H,3-5,10-12H2,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9482 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.11524	SlogP: 2.53797	Reactive groups: 0

Topological Properties
Globularity: 0.0725414	Sterimol/B1: 4.07114	Sterimol/B2: 4.51683	Sterimol/B3: 4.87873
Sterimol/B4: 6.60354	Sterimol/L: 17.399

Surface and Volume Properties
Accessible surface: 625.628	Positive charged surface: 433.846	Negative charged surface: 191.781	Volume: 323.5
Hydrophobic surface: 428.823	Hydrophilic surface: 196.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.