MMsINC Database Search


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MMsINC code: MMs00506033

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)-c1c(n(C)c(C)c1C(OCC)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25NO4/c1-6-28-23(25)20-15(2)24(3)22(17-9-13-19(27-5)14-10-17)21(20)16-7-11-18(26-4)12-8-16/h7-14H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.285 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.66676	SlogP: 5.22062	Reactive groups: 0

Topological Properties
Globularity: 0.103962	Sterimol/B1: 2.21332	Sterimol/B2: 5.68699	Sterimol/B3: 6.66166
Sterimol/B4: 7.95511	Sterimol/L: 17.2767

Surface and Volume Properties
Accessible surface: 676.402	Positive charged surface: 496.097	Negative charged surface: 180.305	Volume: 380.625
Hydrophobic surface: 595.331	Hydrophilic surface: 81.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.