MMsINC Database Search


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MMsINC code: MMs01748160

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

o1cccc1C(C(C)C)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H19NO3/c1-12(2)13(16-8-5-11-22-16)9-10-19-17(20)14-6-3-4-7-15(14)18(19)21/h3-8,11-13H,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4777 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.94965	SlogP: 3.7055	Reactive groups: 0

Topological Properties
Globularity: 0.0759004	Sterimol/B1: 2.14521	Sterimol/B2: 2.66377	Sterimol/B3: 4.25903
Sterimol/B4: 8.00506	Sterimol/L: 14.9586

Surface and Volume Properties
Accessible surface: 540.357	Positive charged surface: 314.713	Negative charged surface: 225.644	Volume: 296.125
Hydrophobic surface: 424.926	Hydrophilic surface: 115.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.