MMsINC Database Search


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MMsINC code: MMs00021511

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

Oc1cc(ccc1O)\C=C\C(OCC)=O

InChI:

InChI=1/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8677 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.87574	SlogP: 1.6741	Reactive groups: 0

Topological Properties
Globularity: 0.0106692	Sterimol/B1: 2.37677	Sterimol/B2: 2.41197	Sterimol/B3: 3.41822
Sterimol/B4: 4.45288	Sterimol/L: 15.2455

Surface and Volume Properties
Accessible surface: 438.229	Positive charged surface: 266.765	Negative charged surface: 171.464	Volume: 197.5
Hydrophobic surface: 272.966	Hydrophilic surface: 165.263

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: no related molecules available.