MMsINC Database Search


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MMsINC code: MMs01440856

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C22H27NO5/c1-15-11-20(16(2)23(15)13-19-5-4-10-27-19)21(24)14-28-22(25)12-17-6-8-18(26-3)9-7-17/h6-9,11,19H,4-5,10,12-14H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2349 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -3.63674	SlogP: 3.52751	Reactive groups: 1

Topological Properties
Globularity: 0.0474105	Sterimol/B1: 2.21402	Sterimol/B2: 3.40763	Sterimol/B3: 4.89485
Sterimol/B4: 7.17183	Sterimol/L: 22.0735

Surface and Volume Properties
Accessible surface: 701.319	Positive charged surface: 506.008	Negative charged surface: 195.311	Volume: 383
Hydrophobic surface: 617.82	Hydrophilic surface: 83.499

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

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.