MMsINC Database Search


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MMsINC code: MMs00458792

Type: Neutral
Formula: C₁₂H₁₈NO₃P

SMILES:

P(O)(=O)(CC(C(=O)Nc1ccccc1)C)CC

InChI:

InChI=1/C12H18NO3P/c1-3-17(15,16)9-10(2)12(14)13-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4695 kcal/mol

Physical Properties
Molecular Weight: 255.254 g/mol	logS: -1.41897	SlogP: 1.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0623638	Sterimol/B1: 2.82564	Sterimol/B2: 3.01815	Sterimol/B3: 4.20992
Sterimol/B4: 4.7234	Sterimol/L: 16.1973

Surface and Volume Properties
Accessible surface: 488.621	Positive charged surface: 296.919	Negative charged surface: 191.702	Volume: 245.25
Hydrophobic surface: 355.441	Hydrophilic surface: 133.18

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00458793
AURORAFEINCHEMIE-ZINC03957075