MMsINC Database Search


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MMsINC code: MMs02369596

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)C(C)C

InChI:

InChI=1/C11H12O3/c1-7(2)10(12)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5351 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.07009	SlogP: 2.2235	Reactive groups: 0

Topological Properties
Globularity: 0.101682	Sterimol/B1: 3.40731	Sterimol/B2: 3.42412	Sterimol/B3: 4.67021
Sterimol/B4: 4.84731	Sterimol/L: 11.126

Surface and Volume Properties
Accessible surface: 383.032	Positive charged surface: 226.392	Negative charged surface: 156.64	Volume: 188.375
Hydrophobic surface: 245.576	Hydrophilic surface: 137.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02369597
NCID-ZINC01765739