MMsINC Database Search


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MMsINC code: MMs02235817

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

OC(C(C(O)=O)c1ccccc1)(CC)CC

InChI:

InChI=1/C13H18O3/c1-3-13(16,4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9,11,16H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9274 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.14573	SlogP: 2.4059	Reactive groups: 0

Topological Properties
Globularity: 0.231511	Sterimol/B1: 2.54949	Sterimol/B2: 3.0913	Sterimol/B3: 4.23531
Sterimol/B4: 6.95766	Sterimol/L: 12.3464

Surface and Volume Properties
Accessible surface: 420.755	Positive charged surface: 259.589	Negative charged surface: 161.166	Volume: 224.625
Hydrophobic surface: 289.676	Hydrophilic surface: 131.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02235818
NCID-ZINC01577594