MMsINC Database Search


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MMsINC code: MMs03542631

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

OC(=O)C(Cc1ccccc1)CC=O

InChI:

InChI=1/C11H12O3/c12-7-6-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4306 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.0867	SlogP: 1.51887	Reactive groups: 1

Topological Properties
Globularity: 0.164067	Sterimol/B1: 3.34913	Sterimol/B2: 3.78082	Sterimol/B3: 3.78632
Sterimol/B4: 4.16896	Sterimol/L: 11.7607

Surface and Volume Properties
Accessible surface: 390.088	Positive charged surface: 218.868	Negative charged surface: 171.221	Volume: 188.375
Hydrophobic surface: 245.929	Hydrophilic surface: 144.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03542632
PUBCHEM-ZINC06096530