MMsINC Database Search


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MMsINC code: MMs01024639

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C)c1c(OC)cc(NC=2c3c(cccc3)C(=O)C=2c2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C25H23NO5/c1-28-17-11-9-15(10-12-17)22-23(18-7-5-6-8-19(18)24(22)27)26-16-13-20(29-2)25(31-4)21(14-16)30-3/h5-14,26H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.171 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -5.95337	SlogP: 4.8977	Reactive groups: 1

Topological Properties
Globularity: 0.179776	Sterimol/B1: 2.89737	Sterimol/B2: 3.73466	Sterimol/B3: 6.26349
Sterimol/B4: 9.53311	Sterimol/L: 17.1159

Surface and Volume Properties
Accessible surface: 696.828	Positive charged surface: 516.731	Negative charged surface: 180.097	Volume: 400.625
Hydrophobic surface: 617.637	Hydrophilic surface: 79.191

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.