MMsINC Database Search


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MMsINC code: MMs00508385

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OC)=O)c1C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H25NO4/c1-13-10-14(2)21(15(3)11-13)27-9-8-23-16(4)20(22(25)26-5)18-12-17(24)6-7-19(18)23/h6-7,10-12,24H,8-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2663 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.54154	SlogP: 4.71258	Reactive groups: 0

Topological Properties
Globularity: 0.10007	Sterimol/B1: 2.44267	Sterimol/B2: 4.87404	Sterimol/B3: 5.83465
Sterimol/B4: 6.52029	Sterimol/L: 17.0394

Surface and Volume Properties
Accessible surface: 656.96	Positive charged surface: 416.122	Negative charged surface: 234.859	Volume: 367.5
Hydrophobic surface: 563.13	Hydrophilic surface: 93.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.