MMsINC Database Search


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MMsINC code: MMs00641131

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

o1c2c(cc(C)c(c2)C)c(C)c1C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2907 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -6.1677	SlogP: 4.34773	Reactive groups: 0

Topological Properties
Globularity: 0.0590889	Sterimol/B1: 4.16613	Sterimol/B2: 4.61205	Sterimol/B3: 4.67786
Sterimol/B4: 5.05698	Sterimol/L: 21.3064

Surface and Volume Properties
Accessible surface: 681.006	Positive charged surface: 485.662	Negative charged surface: 189.437	Volume: 367
Hydrophobic surface: 614.117	Hydrophilic surface: 66.889

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.