MMsINC Database Search


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MMsINC code: MMs03185512

Type: Neutral
Formula: C₁₇H₁₉ClNO₄P

SMILES:

Clc1ccc(NC(P2(OC(CCO2)C)=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C17H19ClNO4P/c1-12-10-11-22-24(21,23-12)17(13-2-8-16(20)9-3-13)19-15-6-4-14(18)5-7-15/h2-9,12,17,19-20H,10-11H2,1H3/t12-,17-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.147 kcal/mol

Physical Properties
Molecular Weight: 367.769 g/mol	logS: -3.90097	SlogP: 4.2001	Reactive groups: 0

Topological Properties
Globularity: 0.21186	Sterimol/B1: 2.32078	Sterimol/B2: 2.53815	Sterimol/B3: 5.33046
Sterimol/B4: 9.73513	Sterimol/L: 15.0624

Surface and Volume Properties
Accessible surface: 585.833	Positive charged surface: 332.719	Negative charged surface: 253.114	Volume: 324.5
Hydrophobic surface: 484.998	Hydrophilic surface: 100.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.