MMsINC Database Search


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MMsINC code: MMs00088296

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.393 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.06869	SlogP: 4.15012	Reactive groups: 0

Topological Properties
Globularity: 0.0672651	Sterimol/B1: 3.2489	Sterimol/B2: 3.33772	Sterimol/B3: 3.52177
Sterimol/B4: 7.36522	Sterimol/L: 14.2202

Surface and Volume Properties
Accessible surface: 512.216	Positive charged surface: 313.524	Negative charged surface: 193.157	Volume: 280.25
Hydrophobic surface: 463.635	Hydrophilic surface: 48.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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.