MMsINC Database Search


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MMsINC code: MMs00082502

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)C1CCCCC1

InChI:

InChI=1/C18H25NO3/c1-18(2,3)17(21)19-14-11-9-13(10-12-14)16(20)22-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1281 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.05251	SlogP: 4.1607	Reactive groups: 0

Topological Properties
Globularity: 0.0374336	Sterimol/B1: 2.24311	Sterimol/B2: 2.95685	Sterimol/B3: 3.96923
Sterimol/B4: 6.33916	Sterimol/L: 18.5101

Surface and Volume Properties
Accessible surface: 593.395	Positive charged surface: 401.841	Negative charged surface: 191.553	Volume: 312
Hydrophobic surface: 486.914	Hydrophilic surface: 106.481

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.