MMsINC Database Search


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MMsINC code: MMs01179508

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(OC1)cccc2CN(C(=O)CCc1cc2OCOc2cc1)C1CC1

InChI:

InChI=1/C21H21NO5/c23-20(9-5-14-4-8-17-19(10-14)26-12-24-17)22(16-6-7-16)11-15-2-1-3-18-21(15)27-13-25-18/h1-4,8,10,16H,5-7,9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8157 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.59889	SlogP: 3.53417	Reactive groups: 0

Topological Properties
Globularity: 0.113881	Sterimol/B1: 2.44831	Sterimol/B2: 4.9545	Sterimol/B3: 5.50051
Sterimol/B4: 6.55367	Sterimol/L: 16.145

Surface and Volume Properties
Accessible surface: 613.501	Positive charged surface: 419.738	Negative charged surface: 193.763	Volume: 346.25
Hydrophobic surface: 464.09	Hydrophilic surface: 149.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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.