MMsINC Database Search


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MMsINC code: MMs02907480

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CCC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H25NO4/c1-5-13-27-18-11-12-20-19(14-18)21(22(24)26-6-2)15(3)23(20)16-7-9-17(25-4)10-8-16/h7-12,14H,5-6,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.767 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.04472	SlogP: 4.91302	Reactive groups: 0

Topological Properties
Globularity: 0.0539719	Sterimol/B1: 2.13369	Sterimol/B2: 3.52498	Sterimol/B3: 4.07148
Sterimol/B4: 12.8679	Sterimol/L: 17.6875

Surface and Volume Properties
Accessible surface: 693.159	Positive charged surface: 464.128	Negative charged surface: 222.809	Volume: 369.75
Hydrophobic surface: 592.263	Hydrophilic surface: 100.896

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.