MMsINC Database Search


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MMsINC code: MMs01468522

Type: Neutral
Formula: C₂₀H₂₉NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)NC1CCCCCCC1)=O

InChI:

InChI=1/C20H29NO4/c1-15(2)25-18-12-10-16(11-13-18)20(23)24-14-19(22)21-17-8-6-4-3-5-7-9-17/h10-13,15,17H,3-9,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.315 kcal/mol

Physical Properties
Molecular Weight: 347.455 g/mol	logS: -5.14556	SlogP: 3.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0389835	Sterimol/B1: 2.81545	Sterimol/B2: 2.98893	Sterimol/B3: 4.97608
Sterimol/B4: 6.85914	Sterimol/L: 19.2521

Surface and Volume Properties
Accessible surface: 654.643	Positive charged surface: 454.309	Negative charged surface: 200.334	Volume: 352
Hydrophobic surface: 528.464	Hydrophilic surface: 126.179

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.