MMsINC Database Search


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MMsINC code: MMs01870492

Type: Neutral
Formula: C₈H₁₃NO₇P₂

SMILES:

P(O)(O)(=O)C(P(O)(O)=O)CNc1ccc(O)cc1

InChI:

InChI=1/C8H13NO7P2/c10-7-3-1-6(2-4-7)9-5-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-71.4146 kcal/mol

Physical Properties
Molecular Weight: 297.14 g/mol	logS: 0.63892	SlogP: -1.6548	Reactive groups: 0

Topological Properties
Globularity: 0.141739	Sterimol/B1: 2.63879	Sterimol/B2: 3.1438	Sterimol/B3: 5.06238
Sterimol/B4: 5.25913	Sterimol/L: 13.4013

Surface and Volume Properties
Accessible surface: 449.04	Positive charged surface: 235.841	Negative charged surface: 213.199	Volume: 227
Hydrophobic surface: 181.61	Hydrophilic surface: 267.43

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.