MMsINC Database Search


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MMsINC code: MMs02865393

Type: Neutral
Formula: C₉H₁₄NO₃P

SMILES:

P(O)(=O)(N)CCOc1ccc(cc1)C

InChI:

InChI=1/C9H14NO3P/c1-8-2-4-9(5-3-8)13-6-7-14(10,11)12/h2-5H,6-7H2,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.9246 kcal/mol

Physical Properties
Molecular Weight: 215.189 g/mol	logS: -1.4162	SlogP: 0.44772	Reactive groups: 0

Topological Properties
Globularity: 0.0382105	Sterimol/B1: 2.88909	Sterimol/B2: 3.12686	Sterimol/B3: 3.43307
Sterimol/B4: 4.88673	Sterimol/L: 14.6618

Surface and Volume Properties
Accessible surface: 437.447	Positive charged surface: 257.174	Negative charged surface: 180.272	Volume: 199
Hydrophobic surface: 285.251	Hydrophilic surface: 152.196

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.