MMsINC Database Search


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MMsINC code: MMs03342560

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(C(=O)NC(C)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C18H19NO3/c1-13(15-9-5-3-6-10-15)19-18(21)17(22-14(2)20)16-11-7-4-8-12-16/h3-13,17H,1-2H3,(H,19,21)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.244 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.04165	SlogP: 3.3592	Reactive groups: 0

Topological Properties
Globularity: 0.145092	Sterimol/B1: 2.08956	Sterimol/B2: 5.41318	Sterimol/B3: 5.77174
Sterimol/B4: 6.09631	Sterimol/L: 14.9833

Surface and Volume Properties
Accessible surface: 565.013	Positive charged surface: 319.736	Negative charged surface: 245.276	Volume: 299.25
Hydrophobic surface: 477.284	Hydrophilic surface: 87.729

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

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.