MMsINC Database Search


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MMsINC code: MMs03831960

Type: Neutral
Formula: C₁₁H₁₅O₄P

SMILES:

P1(Oc2c(OC1)cccc2)(OCCCC)=O

InChI:

InChI=1/C11H15O4P/c1-2-3-8-14-16(12)9-13-10-6-4-5-7-11(10)15-16/h4-7H,2-3,8-9H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6993 kcal/mol

Physical Properties
Molecular Weight: 242.211 g/mol	logS: -2.26238	SlogP: 2.3549	Reactive groups: 0

Topological Properties
Globularity: 0.113684	Sterimol/B1: 3.00383	Sterimol/B2: 3.43429	Sterimol/B3: 4.40354
Sterimol/B4: 5.7642	Sterimol/L: 13.5288

Surface and Volume Properties
Accessible surface: 466.581	Positive charged surface: 303.7	Negative charged surface: 162.881	Volume: 221.75
Hydrophobic surface: 386.408	Hydrophilic surface: 80.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.