MMsINC Database Search


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MMsINC code: MMs00733942

Type: Neutral
Formula: C₂₅H₂₇NO₅

SMILES:

O(CCC)c1ccccc1C1C(=CN(C=C1C(OC)=O)c1cc(ccc1)C)C(OC)=O

InChI:

InChI=1/C25H27NO5/c1-5-13-31-22-12-7-6-11-19(22)23-20(24(27)29-3)15-26(16-21(23)25(28)30-4)18-10-8-9-17(2)14-18/h6-12,14-16,23H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6137 kcal/mol

Physical Properties
Molecular Weight: 421.493 g/mol	logS: -5.599	SlogP: 4.50142	Reactive groups: 0

Topological Properties
Globularity: 0.125006	Sterimol/B1: 3.15628	Sterimol/B2: 5.49843	Sterimol/B3: 6.42861
Sterimol/B4: 6.45636	Sterimol/L: 18.1711

Surface and Volume Properties
Accessible surface: 695.96	Positive charged surface: 455.399	Negative charged surface: 240.562	Volume: 415.75
Hydrophobic surface: 607.268	Hydrophilic surface: 88.692

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.