MMsINC Database Search


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MMsINC code: MMs00529592

Type: Neutral
Formula: C₁₂H₁₈NO₅P

SMILES:

P(O)(O)(=O)CCCC(N)(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C12H18NO5P/c13-12(11(14)15,7-4-8-19(16,17)18)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H,14,15)(H2,16,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2809 kcal/mol

Physical Properties
Molecular Weight: 287.252 g/mol	logS: -0.84113	SlogP: -0.10113	Reactive groups: 0

Topological Properties
Globularity: 0.0868261	Sterimol/B1: 2.71408	Sterimol/B2: 3.66984	Sterimol/B3: 4.10521
Sterimol/B4: 4.27273	Sterimol/L: 15.9846

Surface and Volume Properties
Accessible surface: 499.753	Positive charged surface: 292.502	Negative charged surface: 207.25	Volume: 255.125
Hydrophobic surface: 269.437	Hydrophilic surface: 230.316

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.