MMsINC Database Search


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MMsINC code: MMs02253853

Type: Ionized
Formula: C₁₈H₁₇O₃-

SMILES:

O=C(c1c(cc(cc1C)C)C)c1c(cccc1C)C(=O)[O-]

InChI:

InChI=1/C18H18O3/c1-10-8-12(3)15(13(4)9-10)17(19)16-11(2)6-5-7-14(16)18(20)21/h5-9H,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3791 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -5.58322	SlogP: 2.51478	Reactive groups: 0

Topological Properties
Globularity: 0.239099	Sterimol/B1: 2.09393	Sterimol/B2: 3.99747	Sterimol/B3: 5.01299
Sterimol/B4: 6.77487	Sterimol/L: 13.482

Surface and Volume Properties
Accessible surface: 488.471	Positive charged surface: 268.105	Negative charged surface: 220.367	Volume: 281.75
Hydrophobic surface: 415.417	Hydrophilic surface: 73.054

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:

MMs02253852
NCID-ZINC01600777