MMsINC Database Search


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MMsINC code: MMs02290855

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O(C)c1cc2c3CCc4c(-c3[nH]c2cc1)cccc4

InChI:

InChI=1/C17H15NO/c1-19-12-7-9-16-15(10-12)14-8-6-11-4-2-3-5-13(11)17(14)18-16/h2-5,7,9-10,18H,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5611 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.65269	SlogP: 3.94204	Reactive groups: 0

Topological Properties
Globularity: 0.0145412	Sterimol/B1: 2.88286	Sterimol/B2: 2.96402	Sterimol/B3: 3.97488
Sterimol/B4: 4.67103	Sterimol/L: 15.9808

Surface and Volume Properties
Accessible surface: 478.032	Positive charged surface: 311.558	Negative charged surface: 160.527	Volume: 249.5
Hydrophobic surface: 443.442	Hydrophilic surface: 34.59

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