MMsINC Database Search


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MMsINC code: MMs02701823

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17NO2/c23-15-17-14-22(20-10-4-3-8-18(17)20)12-13-24-21-11-5-7-16-6-1-2-9-19(16)21/h1-11,14-15H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8456 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.2975	SlogP: 4.9524	Reactive groups: 1

Topological Properties
Globularity: 0.107796	Sterimol/B1: 3.29881	Sterimol/B2: 4.8922	Sterimol/B3: 5.14892
Sterimol/B4: 5.78523	Sterimol/L: 16.6393

Surface and Volume Properties
Accessible surface: 585.607	Positive charged surface: 317.465	Negative charged surface: 251.118	Volume: 314.125
Hydrophobic surface: 507.237	Hydrophilic surface: 78.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.