MMsINC Database Search


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MMsINC code: MMs02511175

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)C12C3C(C(CC1)C=C2)C(=O)c1c(n(C)c(C)c1C)C3=O

InChI:

InChI=1/C18H21NO3/c1-9-10(2)19(3)15-12(9)16(20)13-11-5-7-18(22-4,8-6-11)14(13)17(15)21/h5,7,11,13-14H,6,8H2,1-4H3/t11-,13+,14+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3058 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -1.72667	SlogP: 2.97754	Reactive groups: 0

Topological Properties
Globularity: 0.0847653	Sterimol/B1: 2.44017	Sterimol/B2: 3.44091	Sterimol/B3: 4.01745
Sterimol/B4: 7.04529	Sterimol/L: 13.1314

Surface and Volume Properties
Accessible surface: 502.703	Positive charged surface: 366.185	Negative charged surface: 136.518	Volume: 291.125
Hydrophobic surface: 416.516	Hydrophilic surface: 86.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.