MMsINC Database Search


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MMsINC code: MMs01407685

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C25H25NO5/c1-18-6-5-7-20(14-18)16-30-23-9-4-3-8-22(23)25(28)31-17-24(27)26-15-19-10-12-21(29-2)13-11-19/h3-14H,15-17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.195 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.04966	SlogP: 4.58862	Reactive groups: 0

Topological Properties
Globularity: 0.0458075	Sterimol/B1: 2.31607	Sterimol/B2: 2.45126	Sterimol/B3: 6.08417
Sterimol/B4: 11.4942	Sterimol/L: 19.9966

Surface and Volume Properties
Accessible surface: 779.194	Positive charged surface: 502.197	Negative charged surface: 276.997	Volume: 413.125
Hydrophobic surface: 676.634	Hydrophilic surface: 102.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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.