MMsINC Database Search


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MMsINC code: MMs01846734

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O1CCC(CC1)(CNC(=O)c1ccc(OC)cc1OC)c1ccc(OC)cc1

InChI:

InChI=1/C22H27NO5/c1-25-17-6-4-16(5-7-17)22(10-12-28-13-11-22)15-23-21(24)19-9-8-18(26-2)14-20(19)27-3/h4-9,14H,10-13,15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.436 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -3.95566	SlogP: 3.1906	Reactive groups: 0

Topological Properties
Globularity: 0.155149	Sterimol/B1: 2.45259	Sterimol/B2: 3.93521	Sterimol/B3: 5.45417
Sterimol/B4: 10.597	Sterimol/L: 14.0751

Surface and Volume Properties
Accessible surface: 659.346	Positive charged surface: 514.584	Negative charged surface: 144.762	Volume: 374.25
Hydrophobic surface: 593.011	Hydrophilic surface: 66.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.