MMsINC Database Search


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MMsINC code: MMs02308386

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1c2cc(ccc2OC1)C1CC1C(O)=O

InChI:

InChI=1/C11H10O4/c12-11(13)8-4-7(8)6-1-2-9-10(3-6)15-5-14-9/h1-3,7-8H,4-5H2,(H,12,13)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2481 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -1.3525	SlogP: 1.6034	Reactive groups: 0

Topological Properties
Globularity: 0.132659	Sterimol/B1: 2.27375	Sterimol/B2: 3.36759	Sterimol/B3: 4.07216
Sterimol/B4: 4.37827	Sterimol/L: 11.809

Surface and Volume Properties
Accessible surface: 387.494	Positive charged surface: 254.079	Negative charged surface: 133.415	Volume: 184.25
Hydrophobic surface: 233.319	Hydrophilic surface: 154.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.