MMsINC Database Search


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MMsINC code: MMs02544756

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O(C(=O)c1cc(ccc1)-c1ccc(cc1)C(=O)[O-])C(C)C

InChI:

InChI=1/C17H16O4/c1-11(2)21-17(20)15-5-3-4-14(10-15)12-6-8-13(9-7-12)16(18)19/h3-11H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2659 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -5.07726	SlogP: 2.2823	Reactive groups: 0

Topological Properties
Globularity: 0.0490784	Sterimol/B1: 2.01376	Sterimol/B2: 2.8519	Sterimol/B3: 4.72719
Sterimol/B4: 6.23944	Sterimol/L: 17.4875

Surface and Volume Properties
Accessible surface: 538.933	Positive charged surface: 283.312	Negative charged surface: 250.777	Volume: 277.5
Hydrophobic surface: 376.765	Hydrophilic surface: 162.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02544755
OAKWOOD-ZINC02528966