MMsINC Database Search


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MMsINC code: MMs02742103

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

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

InChI:

InChI=1/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3987 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.53006	SlogP: 2.0322	Reactive groups: 0

Topological Properties
Globularity: 0.082009	Sterimol/B1: 2.45071	Sterimol/B2: 3.51712	Sterimol/B3: 4.25863
Sterimol/B4: 4.80779	Sterimol/L: 13.1402

Surface and Volume Properties
Accessible surface: 412.584	Positive charged surface: 261.133	Negative charged surface: 151.451	Volume: 198.5
Hydrophobic surface: 220.029	Hydrophilic surface: 192.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.