MMsINC Database Search


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MMsINC code: MMs02672456

Type: Ionized
Formula: C₁₈H₁₉O₅-

SMILES:

O(C)c1c(OCc2ccccc2)cc(cc1OC)CCC(=O)[O-]

InChI:

InChI=1/C18H20O5/c1-21-15-10-14(8-9-17(19)20)11-16(18(15)22-2)23-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5119 kcal/mol

Physical Properties
Molecular Weight: 315.345 g/mol	logS: -3.47716	SlogP: 2.23167	Reactive groups: 0

Topological Properties
Globularity: 0.040483	Sterimol/B1: 2.22627	Sterimol/B2: 2.68235	Sterimol/B3: 3.79295
Sterimol/B4: 9.53803	Sterimol/L: 15.246

Surface and Volume Properties
Accessible surface: 589.562	Positive charged surface: 386.79	Negative charged surface: 202.772	Volume: 307.5
Hydrophobic surface: 471.877	Hydrophilic surface: 117.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs02672455
PUBCHEM-ZINC00393125