MMsINC Database Search


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MMsINC code: MMs00985930

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O1C2(CCC(CC2)C)C(C(=O)Nc2cc(C)c(cc2)C)=C(C)C1=O

InChI:

InChI=1/C20H25NO3/c1-12-7-9-20(10-8-12)17(15(4)19(23)24-20)18(22)21-16-6-5-13(2)14(3)11-16/h5-6,11-12H,7-10H2,1-4H3,(H,21,22)/t12-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2952 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -5.61054	SlogP: 4.06414	Reactive groups: 0

Topological Properties
Globularity: 0.084985	Sterimol/B1: 3.34324	Sterimol/B2: 4.00634	Sterimol/B3: 4.18603
Sterimol/B4: 7.47785	Sterimol/L: 14.1325

Surface and Volume Properties
Accessible surface: 574.477	Positive charged surface: 364.723	Negative charged surface: 209.753	Volume: 326.5
Hydrophobic surface: 488.449	Hydrophilic surface: 86.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.