MMsINC Database Search


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MMsINC code: MMs00435305

Type: Neutral
Formula: C₂₄H₂₉NO₆

SMILES:

O1CCC2(CC1)c1cc(OC)c(OC)cc1CN(C2)C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C24H29NO6/c1-27-19-6-5-16(11-20(19)28-2)23(26)25-14-17-12-21(29-3)22(30-4)13-18(17)24(15-25)7-9-31-10-8-24/h5-6,11-13H,7-10,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.003 kcal/mol

Physical Properties
Molecular Weight: 427.497 g/mol	logS: -4.02245	SlogP: 3.6916	Reactive groups: 0

Topological Properties
Globularity: 0.14351	Sterimol/B1: 3.64084	Sterimol/B2: 5.20644	Sterimol/B3: 5.61211
Sterimol/B4: 7.52124	Sterimol/L: 16.425

Surface and Volume Properties
Accessible surface: 686.276	Positive charged surface: 565.126	Negative charged surface: 121.15	Volume: 404.625
Hydrophobic surface: 611.43	Hydrophilic surface: 74.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.