MMsINC Database Search


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MMsINC code: MMs03758056

Type: Neutral
Formula: C₁₂H₁₅N₂O₆P

SMILES:

P(Oc1ccc(cc1)C1C(C(=O)NC)C1C(=O)N)(O)(O)=O

InChI:

InChI=1/C12H15N2O6P/c1-14-12(16)10-8(9(10)11(13)15)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H2,13,15)(H,14,16)(H2,17,18,19)/t8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9068 kcal/mol

Physical Properties
Molecular Weight: 314.234 g/mol	logS: -0.90018	SlogP: -1.3512	Reactive groups: 0

Topological Properties
Globularity: 0.123674	Sterimol/B1: 2.02421	Sterimol/B2: 3.62362	Sterimol/B3: 4.172
Sterimol/B4: 8.50805	Sterimol/L: 14.1919

Surface and Volume Properties
Accessible surface: 526.82	Positive charged surface: 337.061	Negative charged surface: 189.758	Volume: 260.875
Hydrophobic surface: 238.852	Hydrophilic surface: 287.968

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.