MMsINC Database Search


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MMsINC code: MMs01757323

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O(C(=O)COc1ccccc1)c1cc2c(n(C(C)C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C23H25NO5/c1-5-27-23(26)22-16(4)24(15(2)3)20-12-11-18(13-19(20)22)29-21(25)14-28-17-9-7-6-8-10-17/h6-13,15H,5,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.708 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.43642	SlogP: 4.78722	Reactive groups: 0

Topological Properties
Globularity: 0.0602465	Sterimol/B1: 2.35176	Sterimol/B2: 2.5349	Sterimol/B3: 5.10092
Sterimol/B4: 11.2489	Sterimol/L: 18.7386

Surface and Volume Properties
Accessible surface: 717.09	Positive charged surface: 437.268	Negative charged surface: 274.711	Volume: 387.875
Hydrophobic surface: 575.931	Hydrophilic surface: 141.159

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.