MMsINC Database Search


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MMsINC code: MMs02865494

Type: Neutral
Formula: C₁₄H₁₆NO₃P

SMILES:

P(O)(O)(=O)C(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1379 kcal/mol

Physical Properties
Molecular Weight: 277.26 g/mol	logS: -2.10449	SlogP: 1.9444	Reactive groups: 0

Topological Properties
Globularity: 0.119395	Sterimol/B1: 3.33284	Sterimol/B2: 3.41306	Sterimol/B3: 3.9501
Sterimol/B4: 6.09059	Sterimol/L: 13.9167

Surface and Volume Properties
Accessible surface: 503.934	Positive charged surface: 275.884	Negative charged surface: 228.05	Volume: 258.375
Hydrophobic surface: 381.868	Hydrophilic surface: 122.066

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.