MMsINC Database Search


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MMsINC code: MMs02597239

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(CC(OCCCCC)=O)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H27NO4/c1-2-3-7-16-26-21(24)17-27-20-12-10-19(11-13-20)22(25)23-15-14-18-8-5-4-6-9-18/h4-6,8-13H,2-3,7,14-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5109 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.37835	SlogP: 3.77127	Reactive groups: 1

Topological Properties
Globularity: 0.0138561	Sterimol/B1: 2.44525	Sterimol/B2: 3.61691	Sterimol/B3: 3.61847
Sterimol/B4: 6.92492	Sterimol/L: 26.1449

Surface and Volume Properties
Accessible surface: 731.299	Positive charged surface: 478.745	Negative charged surface: 252.553	Volume: 379
Hydrophobic surface: 614.09	Hydrophilic surface: 117.209

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.