MMsINC Database Search


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MMsINC code: MMs00760547

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C)c1ccc(cc1COc1ccc(NC(=O)C)cc1)\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C25H23NO5/c1-17(27)26-20-9-11-21(12-10-20)31-16-19-15-18(8-14-25(19)30-2)7-13-24(29)22-5-3-4-6-23(22)28/h3-15,28H,16H2,1-2H3,(H,26,27)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.751 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -5.67967	SlogP: 5.1007	Reactive groups: 1

Topological Properties
Globularity: 0.00471835	Sterimol/B1: 2.23845	Sterimol/B2: 2.82338	Sterimol/B3: 3.37406
Sterimol/B4: 9.91326	Sterimol/L: 23.2048

Surface and Volume Properties
Accessible surface: 735.606	Positive charged surface: 448.347	Negative charged surface: 287.259	Volume: 403.5
Hydrophobic surface: 603.148	Hydrophilic surface: 132.458

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.