MMsINC Database Search


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MMsINC code: MMs00826562

Type: Neutral
Formula: C₂₅H₃₅NO₅

SMILES:

O(CCCC)c1cccc(OCCCC)c1C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C25H35NO5/c1-5-7-16-30-21-10-9-11-22(31-17-8-6-2)24(21)25(27)26-15-14-19-12-13-20(28-3)23(18-19)29-4/h9-13,18H,5-8,14-17H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.643 kcal/mol

Physical Properties
Molecular Weight: 429.557 g/mol	logS: -5.6503	SlogP: 5.03407	Reactive groups: 0

Topological Properties
Globularity: 0.031329	Sterimol/B1: 2.50182	Sterimol/B2: 3.22198	Sterimol/B3: 3.57614
Sterimol/B4: 16.4763	Sterimol/L: 17.7931

Surface and Volume Properties
Accessible surface: 847.114	Positive charged surface: 645.067	Negative charged surface: 202.047	Volume: 445.625
Hydrophobic surface: 739.17	Hydrophilic surface: 107.944

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.