MMsINC Database Search


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MMsINC code: MMs00852405

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCC)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-3-22-18(21)17-11(2)16-14(19-17)9-13(10-15(16)20)12-7-5-4-6-8-12/h4-8,13,19H,3,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7488 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.07798	SlogP: 3.41249	Reactive groups: 0

Topological Properties
Globularity: 0.0500178	Sterimol/B1: 1.97439	Sterimol/B2: 3.72883	Sterimol/B3: 3.7395
Sterimol/B4: 7.75789	Sterimol/L: 17.29

Surface and Volume Properties
Accessible surface: 558.661	Positive charged surface: 356.418	Negative charged surface: 202.242	Volume: 292.75
Hydrophobic surface: 431.012	Hydrophilic surface: 127.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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.