MMsINC Database Search


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MMsINC code: MMs00020912

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cc(ccc1O)C(OCC)=O

InChI:

InChI=1/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3623 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.78225	SlogP: 1.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0203893	Sterimol/B1: 2.39879	Sterimol/B2: 2.41125	Sterimol/B3: 4.08314
Sterimol/B4: 4.61831	Sterimol/L: 13.3001

Surface and Volume Properties
Accessible surface: 414.928	Positive charged surface: 294.628	Negative charged surface: 120.3	Volume: 188.375
Hydrophobic surface: 295.95	Hydrophilic surface: 118.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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.