MMsINC Database Search


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MMsINC code: MMs02903164

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1ccc(cc1)CC(O)C(OC)=O

InChI:

InChI=1/C10H12O4/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9,11-12H,6H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7565 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.26359	SlogP: 0.46857	Reactive groups: 0

Topological Properties
Globularity: 0.0426824	Sterimol/B1: 2.64532	Sterimol/B2: 3.11231	Sterimol/B3: 3.12709
Sterimol/B4: 4.39412	Sterimol/L: 13.6222

Surface and Volume Properties
Accessible surface: 406.172	Positive charged surface: 270.914	Negative charged surface: 135.259	Volume: 185.125
Hydrophobic surface: 279.099	Hydrophilic surface: 127.073

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.