MMsINC Database Search


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MMsINC code: MMs02229312

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C18H15NO2/c1-21-18(20)15-12-16(13-8-4-2-5-9-13)19-17(15)14-10-6-3-7-11-14/h2-12,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5554 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.00019	SlogP: 4.1353	Reactive groups: 0

Topological Properties
Globularity: 0.0298633	Sterimol/B1: 2.50398	Sterimol/B2: 2.58192	Sterimol/B3: 3.27719
Sterimol/B4: 9.53599	Sterimol/L: 15.0615

Surface and Volume Properties
Accessible surface: 529.379	Positive charged surface: 313.638	Negative charged surface: 215.742	Volume: 278
Hydrophobic surface: 480.375	Hydrophilic surface: 49.004

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.