MMsINC Database Search


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MMsINC code: MMs02356314

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

OC(C)(C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3631 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.77972	SlogP: 1.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0900726	Sterimol/B1: 2.30238	Sterimol/B2: 2.4941	Sterimol/B3: 4.10373
Sterimol/B4: 4.93521	Sterimol/L: 11.8134

Surface and Volume Properties
Accessible surface: 378.836	Positive charged surface: 225.889	Negative charged surface: 152.947	Volume: 175.625
Hydrophobic surface: 208.731	Hydrophilic surface: 170.105

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

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

MMs02356315
NCID-ZINC01733943