MMsINC Database Search


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MMsINC code: MMs03204996

Type: Neutral
Formula: C₁₃H₁₀NO₂P

SMILES:

P1(Oc2c(cccc2)C(=O)N1)c1ccccc1

InChI:

InChI=1/C13H10NO2P/c15-13-11-8-4-5-9-12(11)16-17(14-13)10-6-2-1-3-7-10/h1-9H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.297 kcal/mol

Physical Properties
Molecular Weight: 243.202 g/mol	logS: -3.43913	SlogP: 2.4462	Reactive groups: 1

Topological Properties
Globularity: 0.0137233	Sterimol/B1: 2.097	Sterimol/B2: 3.69589	Sterimol/B3: 3.76574
Sterimol/B4: 5.09075	Sterimol/L: 14.187

Surface and Volume Properties
Accessible surface: 435.42	Positive charged surface: 239.864	Negative charged surface: 195.556	Volume: 219.375
Hydrophobic surface: 375.787	Hydrophilic surface: 59.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.