MMsINC Database Search


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MMsINC code: MMs00985938

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O1C2(CCC(CC2)C)C(C(=O)NCc2ccccc2OC)=C(C)C1=O

InChI:

InChI=1/C20H25NO4/c1-13-8-10-20(11-9-13)17(14(2)19(23)25-20)18(22)21-12-15-6-4-5-7-16(15)24-3/h4-7,13H,8-12H2,1-3H3,(H,21,22)/t13-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8198 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.65712	SlogP: 3.4	Reactive groups: 0

Topological Properties
Globularity: 0.24844	Sterimol/B1: 3.05693	Sterimol/B2: 4.23364	Sterimol/B3: 5.48971
Sterimol/B4: 7.52668	Sterimol/L: 14.5337

Surface and Volume Properties
Accessible surface: 568.481	Positive charged surface: 396.811	Negative charged surface: 171.67	Volume: 337.125
Hydrophobic surface: 475.463	Hydrophilic surface: 93.018

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.