MMsINC Database Search


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MMsINC code: MMs02229308

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)c1cc([nH]c1-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C19H17NO2/c1-2-22-19(21)16-13-17(14-9-5-3-6-10-14)20-18(16)15-11-7-4-8-12-15/h3-13,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4264 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.3274	SlogP: 4.5254	Reactive groups: 0

Topological Properties
Globularity: 0.0329354	Sterimol/B1: 2.01729	Sterimol/B2: 2.69913	Sterimol/B3: 3.20505
Sterimol/B4: 11.0784	Sterimol/L: 14.4799

Surface and Volume Properties
Accessible surface: 564.346	Positive charged surface: 330.043	Negative charged surface: 234.303	Volume: 295.875
Hydrophobic surface: 495.18	Hydrophilic surface: 69.166

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.