MMsINC Database Search


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MMsINC code: MMs02341187

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

OC(C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7282 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.62566	SlogP: 1.20852	Reactive groups: 0

Topological Properties
Globularity: 0.116889	Sterimol/B1: 2.99996	Sterimol/B2: 3.32759	Sterimol/B3: 3.52797
Sterimol/B4: 3.56024	Sterimol/L: 10.8547

Surface and Volume Properties
Accessible surface: 355.236	Positive charged surface: 197.408	Negative charged surface: 157.829	Volume: 159.125
Hydrophobic surface: 224.718	Hydrophilic surface: 130.518

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02341188
NCID-ZINC01715277