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MMsINC code: MMs02850982

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC(O)=O)c1c2CCCc2ccc1

InChI:

InChI=1/C11H12O3/c12-11(13)7-14-10-6-2-4-8-3-1-5-9(8)10/h2,4,6H,1,3,5,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0475 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.47867	SlogP: 1.63864	Reactive groups: 0

Topological Properties
Globularity: 0.033835	Sterimol/B1: 2.5577	Sterimol/B2: 2.6652	Sterimol/B3: 2.80528
Sterimol/B4: 6.44736	Sterimol/L: 12.587

Surface and Volume Properties
Accessible surface: 400.43	Positive charged surface: 261.382	Negative charged surface: 139.047	Volume: 184.75
Hydrophobic surface: 294.79	Hydrophilic surface: 105.64

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

MMs02850983
PUBCHEM-ZINC02014242