MMsINC Database Search


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MMsINC code: MMs00066679

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

Oc1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17NO2/c1-11-4-6-14(7-5-11)19-12(2)18(13(3)20)16-10-15(21)8-9-17(16)19/h4-10,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9562 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.13028	SlogP: 4.15554	Reactive groups: 0

Topological Properties
Globularity: 0.0717919	Sterimol/B1: 3.12762	Sterimol/B2: 3.61299	Sterimol/B3: 5.29259
Sterimol/B4: 5.56679	Sterimol/L: 13.9132

Surface and Volume Properties
Accessible surface: 526.056	Positive charged surface: 301.348	Negative charged surface: 220.699	Volume: 281
Hydrophobic surface: 436.17	Hydrophilic surface: 89.886

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

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.