MMsINC Database Search


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MMsINC code: MMs02236384

Type: Neutral
Formula: C₁₂H₁₈NO₄P

SMILES:

P(OC)(=O)(NC(Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C12H18NO4P/c1-16-12(14)11(13-18(3,15)17-2)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,13,15)/t11-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1745 kcal/mol

Physical Properties
Molecular Weight: 271.253 g/mol	logS: -1.29165	SlogP: 0.75937	Reactive groups: 0

Topological Properties
Globularity: 0.145466	Sterimol/B1: 2.43135	Sterimol/B2: 3.57714	Sterimol/B3: 3.69213
Sterimol/B4: 9.78731	Sterimol/L: 12.6292

Surface and Volume Properties
Accessible surface: 495.15	Positive charged surface: 344.086	Negative charged surface: 151.064	Volume: 253.75
Hydrophobic surface: 417.376	Hydrophilic surface: 77.774

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