MMsINC Database Search


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MMsINC code: MMs02311486

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

Oc1c(O)c(O)ccc1CCCC

InChI:

InChI=1/C10H14O3/c1-2-3-4-7-5-6-8(11)10(13)9(7)12/h5-6,11-13H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.153 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -2.00516	SlogP: 2.14597	Reactive groups: 0

Topological Properties
Globularity: 0.105182	Sterimol/B1: 2.15056	Sterimol/B2: 3.75173	Sterimol/B3: 4.11671
Sterimol/B4: 4.17305	Sterimol/L: 12.9632

Surface and Volume Properties
Accessible surface: 396.172	Positive charged surface: 275.727	Negative charged surface: 120.444	Volume: 182.75
Hydrophobic surface: 240.34	Hydrophilic surface: 155.832

Pharmacophoric Properties
Hydrogen bond donors: 3	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.