MMsINC Database Search


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MMsINC code: MMs01266867

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

o1c(ccc1CO)-c1ccc(cc1)C(O)C

InChI:

InChI=1/C13H14O3/c1-9(15)10-2-4-11(5-3-10)13-7-6-12(8-14)16-13/h2-7,9,14-15H,8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6826 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -3.40088	SlogP: 2.8541	Reactive groups: 0

Topological Properties
Globularity: 0.036328	Sterimol/B1: 2.05567	Sterimol/B2: 3.33377	Sterimol/B3: 3.94638
Sterimol/B4: 4.46872	Sterimol/L: 14.8259

Surface and Volume Properties
Accessible surface: 454.58	Positive charged surface: 287.295	Negative charged surface: 167.285	Volume: 218.25
Hydrophobic surface: 315.215	Hydrophilic surface: 139.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.