MMsINC Database Search


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MMsINC code: MMs02315643

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

O(C(C(C(=O)[O-])c1ccccc1)Cc1ccccc1)C(=O)C

InChI:

InChI=1/C18H18O4/c1-13(19)22-16(12-14-8-4-2-5-9-14)17(18(20)21)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,20,21)/p-1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0786 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -3.79566	SlogP: 1.69447	Reactive groups: 0

Topological Properties
Globularity: 0.160486	Sterimol/B1: 2.21156	Sterimol/B2: 3.3924	Sterimol/B3: 4.54189
Sterimol/B4: 8.40383	Sterimol/L: 14.5811

Surface and Volume Properties
Accessible surface: 525.869	Positive charged surface: 277.538	Negative charged surface: 248.331	Volume: 294.875
Hydrophobic surface: 434.535	Hydrophilic surface: 91.334

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

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:

MMs02315642
NCID-ZINC01681782