MMsINC Database Search


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MMsINC code: MMs03810396

Type: Ionized
Formula: C₁₅H₁₇O₃-

SMILES:

O=C1C=2C(=CC(CCC=2C)C(C(=O)[O-])C)C(=C1)C

InChI:

InChI=1/C15H18O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,10-11H,4-5H2,1-3H3,(H,17,18)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7157 kcal/mol

Physical Properties
Molecular Weight: 245.298 g/mol	logS: -3.22406	SlogP: 1.5543	Reactive groups: 1

Topological Properties
Globularity: 0.127221	Sterimol/B1: 2.73306	Sterimol/B2: 3.63017	Sterimol/B3: 3.83089
Sterimol/B4: 7.85307	Sterimol/L: 12.6333

Surface and Volume Properties
Accessible surface: 450.954	Positive charged surface: 268.908	Negative charged surface: 177.521	Volume: 246.5
Hydrophobic surface: 311.969	Hydrophilic surface: 138.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03810395
PUBCHEM-ZINC06591411