MMsINC Database Search


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MMsINC code: MMs02625138

Type: Ionized
Formula: C₁₅H₁₉O₂-

SMILES:

O=C([O-])C(C)c1cc2CC(Cc2cc1)C(C)C

InChI:

InChI=1/C15H20O2/c1-9(2)13-7-12-5-4-11(6-14(12)8-13)10(3)15(16)17/h4-6,9-10,13H,7-8H2,1-3H3,(H,16,17)/p-1/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5927 kcal/mol

Physical Properties
Molecular Weight: 231.315 g/mol	logS: -4.78465	SlogP: 1.91074	Reactive groups: 0

Topological Properties
Globularity: 0.0653499	Sterimol/B1: 3.46524	Sterimol/B2: 3.58669	Sterimol/B3: 4.16668
Sterimol/B4: 4.80406	Sterimol/L: 14.2118

Surface and Volume Properties
Accessible surface: 471.204	Positive charged surface: 299.438	Negative charged surface: 171.767	Volume: 244.5
Hydrophobic surface: 337.28	Hydrophilic surface: 133.924

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

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:

MMs02625137
PUBCHEM-ZINC00000403