MMsINC Database Search


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MMsINC code: MMs02216855

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1cc(cc(O)c1C(OC)=O)C

InChI:

InChI=1/C9H10O4/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4,10-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9308 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.51663	SlogP: 1.19282	Reactive groups: 0

Topological Properties
Globularity: 0.0527939	Sterimol/B1: 2.70408	Sterimol/B2: 3.45996	Sterimol/B3: 4.17
Sterimol/B4: 4.1703	Sterimol/L: 11.9243

Surface and Volume Properties
Accessible surface: 381.704	Positive charged surface: 254.829	Negative charged surface: 126.875	Volume: 168.75
Hydrophobic surface: 257.616	Hydrophilic surface: 124.088

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.