MMsINC Database Search


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MMsINC code: MMs02011852

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)NC(=O)c1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C18H25NO3/c1-12(2)15-10-9-13(3)11-16(15)22-18(21)19-17(20)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H,19,20,21)/t13-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4579 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -5.21371	SlogP: 4.0138	Reactive groups: 0

Topological Properties
Globularity: 0.122581	Sterimol/B1: 1.99917	Sterimol/B2: 3.86507	Sterimol/B3: 4.36739
Sterimol/B4: 9.01122	Sterimol/L: 15.0816

Surface and Volume Properties
Accessible surface: 569.844	Positive charged surface: 363.339	Negative charged surface: 206.505	Volume: 311
Hydrophobic surface: 444.865	Hydrophilic surface: 124.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.