MMsINC Database Search


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MMsINC code: MMs03483166

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

O(C)c1cc(ccc1O)CC(O)CO

InChI:

InChI=1/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0691 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -0.70326	SlogP: 0.29647	Reactive groups: 0

Topological Properties
Globularity: 0.0642487	Sterimol/B1: 2.18328	Sterimol/B2: 2.89203	Sterimol/B3: 2.97126
Sterimol/B4: 7.17588	Sterimol/L: 12.5663

Surface and Volume Properties
Accessible surface: 412.801	Positive charged surface: 304.232	Negative charged surface: 108.569	Volume: 190.375
Hydrophobic surface: 267.7	Hydrophilic surface: 145.101

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.