MMsINC Database Search


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MMsINC code: MMs02874891

Type: Ionized
Formula: C₁₈H₁₇O₃-

SMILES:

O=C(Cc1cc(ccc1)-c1cc(ccc1)CCC)C(=O)[O-]

InChI:

InChI=1/C18H18O3/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)12-17(19)18(20)21/h3-4,6-11H,2,5,12H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0128 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -5.93829	SlogP: 2.16754	Reactive groups: 0

Topological Properties
Globularity: 0.134683	Sterimol/B1: 3.31912	Sterimol/B2: 4.41386	Sterimol/B3: 4.78771
Sterimol/B4: 6.31375	Sterimol/L: 16.0723

Surface and Volume Properties
Accessible surface: 557.565	Positive charged surface: 315.584	Negative charged surface: 239.184	Volume: 287.375
Hydrophobic surface: 403.902	Hydrophilic surface: 153.663

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:

MMs02874890
PUBCHEM-ZINC02135542