MMsINC Database Search


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MMsINC code: MMs02296214

Type: Neutral
Formula: C₁₄H₁₇N₂O₇P

SMILES:

P(O)(O)(=O)COC(Oc1ccccc1)CN1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H17N2O7P/c1-10-7-16(14(18)15-13(10)17)8-12(22-9-24(19,20)21)23-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3,(H,15,17,18)(H2,19,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4137 kcal/mol

Physical Properties
Molecular Weight: 356.271 g/mol	logS: -1.22808	SlogP: -0.0713	Reactive groups: 0

Topological Properties
Globularity: 0.1079	Sterimol/B1: 2.36165	Sterimol/B2: 4.90807	Sterimol/B3: 5.11182
Sterimol/B4: 6.26646	Sterimol/L: 14.2201

Surface and Volume Properties
Accessible surface: 549.763	Positive charged surface: 329.813	Negative charged surface: 219.95	Volume: 295.5
Hydrophobic surface: 326.496	Hydrophilic surface: 223.267

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.