MMsINC Database Search


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MMsINC code: MMs01434211

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.638 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.38099	SlogP: 4.3607	Reactive groups: 0

Topological Properties
Globularity: 0.0248349	Sterimol/B1: 3.18494	Sterimol/B2: 4.09404	Sterimol/B3: 4.40016
Sterimol/B4: 6.12906	Sterimol/L: 23.625

Surface and Volume Properties
Accessible surface: 741.479	Positive charged surface: 422.528	Negative charged surface: 308.043	Volume: 404
Hydrophobic surface: 624.953	Hydrophilic surface: 116.526

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.