MMsINC Database Search


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MMsINC code: MMs00985928

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O1C2(CCC(CC2)C)C(C(=O)NC(C)c2ccccc2)=C(C)C1=O

InChI:

InChI=1/C20H25NO3/c1-13-9-11-20(12-10-13)17(14(2)19(23)24-20)18(22)21-15(3)16-7-5-4-6-8-16/h4-8,13,15H,9-12H2,1-3H3,(H,21,22)/t13-,15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4962 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.93395	SlogP: 3.7815	Reactive groups: 0

Topological Properties
Globularity: 0.15729	Sterimol/B1: 2.82064	Sterimol/B2: 3.55138	Sterimol/B3: 4.07517
Sterimol/B4: 8.01293	Sterimol/L: 14.413

Surface and Volume Properties
Accessible surface: 546.642	Positive charged surface: 346.776	Negative charged surface: 199.866	Volume: 328.625
Hydrophobic surface: 448.206	Hydrophilic surface: 98.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.