MMsINC Database Search


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MMsINC code: MMs02715312

Type: Neutral
Formula: C₂₅H₂₇NO₄

SMILES:

O(C(=O)C1C(C(C(OC)=O)=C(Nc2ccc(cc2)C)C=C1C)c1ccc(cc1)C)C

InChI:

InChI=1/C25H27NO4/c1-15-6-10-18(11-7-15)22-21(24(27)29-4)17(3)14-20(23(22)25(28)30-5)26-19-12-8-16(2)9-13-19/h6-14,21-22,26H,1-5H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.263 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -5.97195	SlogP: 4.67534	Reactive groups: 0

Topological Properties
Globularity: 0.213377	Sterimol/B1: 3.5721	Sterimol/B2: 4.23745	Sterimol/B3: 5.4061
Sterimol/B4: 7.11688	Sterimol/L: 16.8814

Surface and Volume Properties
Accessible surface: 658.405	Positive charged surface: 475.53	Negative charged surface: 182.875	Volume: 401.25
Hydrophobic surface: 614.678	Hydrophilic surface: 43.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.