MMsINC Database Search


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MMsINC code: MMs02675789

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cccc(OC)c1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1193 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.86737	SlogP: 1.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0582032	Sterimol/B1: 2.84753	Sterimol/B2: 3.21362	Sterimol/B3: 4.47698
Sterimol/B4: 6.58466	Sterimol/L: 11.8762

Surface and Volume Properties
Accessible surface: 413.145	Positive charged surface: 320.555	Negative charged surface: 92.59	Volume: 189.375
Hydrophobic surface: 365.966	Hydrophilic surface: 47.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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.