MMsINC Database Search


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MMsINC code: MMs02137785

Type: Ionized
Formula: C₁₆H₁₃O₂-

SMILES:

O=C([O-])C1Cc2c(-c3c(C1)cccc3)cccc2

InChI:

InChI=1/C16H14O2/c17-16(18)13-9-11-5-1-3-7-14(11)15-8-4-2-6-12(15)10-13/h1-8,13H,9-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8241 kcal/mol

Physical Properties
Molecular Weight: 237.278 g/mol	logS: -4.04293	SlogP: 1.81824	Reactive groups: 0

Topological Properties
Globularity: 0.137253	Sterimol/B1: 3.06879	Sterimol/B2: 3.30736	Sterimol/B3: 3.55065
Sterimol/B4: 7.17019	Sterimol/L: 12.1226

Surface and Volume Properties
Accessible surface: 427.624	Positive charged surface: 231.58	Negative charged surface: 192.716	Volume: 237.5
Hydrophobic surface: 353.742	Hydrophilic surface: 73.882

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

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Parent related molecule:

MMs02137784
MAYBRIDGE-ZINC00133350