MMsINC Database Search


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MMsINC code: MMs00857684

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O(CC(OCC)=O)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H25NO6/c1-5-28-21(25)14-30-18-11-12-20-19(13-18)22(23(26)29-6-2)15(3)24(20)16-7-9-17(27-4)10-8-16/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.501 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.25112	SlogP: 4.06612	Reactive groups: 1

Topological Properties
Globularity: 0.0374052	Sterimol/B1: 3.53061	Sterimol/B2: 4.07521	Sterimol/B3: 5.00512
Sterimol/B4: 11.491	Sterimol/L: 19.4034

Surface and Volume Properties
Accessible surface: 751.29	Positive charged surface: 496.171	Negative charged surface: 248.89	Volume: 396.5
Hydrophobic surface: 602.944	Hydrophilic surface: 148.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.