MMsINC Database Search


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MMsINC code: MMs00853728

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C16H16O3/c1-11-3-8-15(9-12(11)2)19-10-13-4-6-14(7-5-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9435 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.38085	SlogP: 2.51234	Reactive groups: 0

Topological Properties
Globularity: 0.0557544	Sterimol/B1: 3.49744	Sterimol/B2: 3.63681	Sterimol/B3: 3.6479
Sterimol/B4: 5.0297	Sterimol/L: 16.3297

Surface and Volume Properties
Accessible surface: 510.67	Positive charged surface: 268.311	Negative charged surface: 242.359	Volume: 256
Hydrophobic surface: 412.742	Hydrophilic surface: 97.928

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:

MMs00853727
CHEMDIV-ZINC00465194