MMsINC Database Search


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MMsINC code: MMs00696319

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C(OCCC)=O)c1cc(ccc1)C

InChI:

InChI=1/C21H25NO4/c1-3-12-26-21(24)17-8-5-9-18(15-17)22-20(23)11-6-13-25-19-10-4-7-16(2)14-19/h4-5,7-10,14-15H,3,6,11-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9332 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.90001	SlogP: 4.35952	Reactive groups: 0

Topological Properties
Globularity: 0.0117514	Sterimol/B1: 2.19076	Sterimol/B2: 2.62137	Sterimol/B3: 3.11775
Sterimol/B4: 9.18959	Sterimol/L: 22.4137

Surface and Volume Properties
Accessible surface: 711.377	Positive charged surface: 468.96	Negative charged surface: 242.417	Volume: 359
Hydrophobic surface: 600.582	Hydrophilic surface: 110.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.