MMsINC Database Search


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MMsINC code: MMs02515306

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

OC(=O)c1ccccc1C1CCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H17NO2/c21-19(22)16-8-2-1-6-12(16)14-9-5-10-15-13-7-3-4-11-17(13)20-18(14)15/h1-4,6-8,11,14,20H,5,9-10H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3512 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.37545	SlogP: 4.33427	Reactive groups: 0

Topological Properties
Globularity: 0.20688	Sterimol/B1: 3.76769	Sterimol/B2: 4.03996	Sterimol/B3: 5.11185
Sterimol/B4: 6.75016	Sterimol/L: 13.5193

Surface and Volume Properties
Accessible surface: 505.153	Positive charged surface: 306.683	Negative charged surface: 193.3	Volume: 280.5
Hydrophobic surface: 420.03	Hydrophilic surface: 85.123

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02515307
NCID-ZINC06004229