MMsINC Database Search


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MMsINC code: MMs02661955

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1C(=NC2(CC2c2ccc(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H15NO3/c1-21-14-9-7-12(8-10-14)15-11-18(15)17(20)22-16(19-18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7145 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.82266	SlogP: 2.9249	Reactive groups: 0

Topological Properties
Globularity: 0.0696397	Sterimol/B1: 2.86782	Sterimol/B2: 3.68647	Sterimol/B3: 4.38973
Sterimol/B4: 5.88387	Sterimol/L: 17.6223

Surface and Volume Properties
Accessible surface: 541.287	Positive charged surface: 328.935	Negative charged surface: 212.352	Volume: 282.75
Hydrophobic surface: 450.435	Hydrophilic surface: 90.852

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.