MMsINC Database Search


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MMsINC code: MMs02336838

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

O(C(=O)C(C(c1ccccc1)c1ccccc1)C(=O)[O-])CC

InChI:

InChI=1/C18H18O4/c1-2-22-18(21)16(17(19)20)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4083 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -3.81052	SlogP: 1.7477	Reactive groups: 0

Topological Properties
Globularity: 0.186994	Sterimol/B1: 2.99646	Sterimol/B2: 4.75835	Sterimol/B3: 4.81204
Sterimol/B4: 6.59057	Sterimol/L: 14.5084

Surface and Volume Properties
Accessible surface: 529.738	Positive charged surface: 293.027	Negative charged surface: 236.711	Volume: 291.75
Hydrophobic surface: 408.215	Hydrophilic surface: 121.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02336837
NCID-ZINC01709179