MMsINC Database Search


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MMsINC code: MMs02401997

Type: Ionized
Formula: C₁₄H₁₃O₂-

SMILES:

O=C([O-])C1C2CC(C=C2)C1c1ccccc1

InChI:

InChI=1/C14H14O2/c15-14(16)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,15,16)/p-1/t10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2667 kcal/mol

Physical Properties
Molecular Weight: 213.256 g/mol	logS: -2.45237	SlogP: 1.3422	Reactive groups: 0

Topological Properties
Globularity: 0.23995	Sterimol/B1: 3.82703	Sterimol/B2: 3.99335	Sterimol/B3: 4.3924
Sterimol/B4: 4.52863	Sterimol/L: 11.2976

Surface and Volume Properties
Accessible surface: 405.087	Positive charged surface: 241.517	Negative charged surface: 163.57	Volume: 212.75
Hydrophobic surface: 310.185	Hydrophilic surface: 94.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02401996
NCID-ZINC04769257