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MMsINC code: MMs02350004

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1cc2CCN(C3CC4(c(c23)c1O)C=CC(=O)C=C4)C

InChI:

InChI=1/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.398 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -2.75522	SlogP: 2.36187	Reactive groups: 1

Topological Properties
Globularity: 0.142629	Sterimol/B1: 1.969	Sterimol/B2: 3.40479	Sterimol/B3: 4.13768
Sterimol/B4: 10.7795	Sterimol/L: 12.6347

Surface and Volume Properties
Accessible surface: 504.108	Positive charged surface: 373.929	Negative charged surface: 130.178	Volume: 286.625
Hydrophobic surface: 407.715	Hydrophilic surface: 96.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02350005
NCID-ZINC01726302