MMsINC Database Search


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MMsINC code: MMs02356337

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

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

InChI:

InChI=1/C11H14O3/c1-11(2,14)9(10(12)13)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.546 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.74219	SlogP: 1.6257	Reactive groups: 0

Topological Properties
Globularity: 0.271101	Sterimol/B1: 2.17092	Sterimol/B2: 3.49494	Sterimol/B3: 3.7969
Sterimol/B4: 6.93375	Sterimol/L: 11.0635

Surface and Volume Properties
Accessible surface: 384.574	Positive charged surface: 224.812	Negative charged surface: 159.763	Volume: 190.5
Hydrophobic surface: 250.59	Hydrophilic surface: 133.984

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

MMs02356338
NCID-ZINC01733957