MMsINC Database Search


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MMsINC code: MMs02215347

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

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

InChI:

InChI=1/C10H12O3/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,7,11-12H,6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4846 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.33443	SlogP: 1.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0301017	Sterimol/B1: 2.35034	Sterimol/B2: 2.95591	Sterimol/B3: 3.01286
Sterimol/B4: 4.68896	Sterimol/L: 13.1671

Surface and Volume Properties
Accessible surface: 386.276	Positive charged surface: 243.407	Negative charged surface: 142.869	Volume: 178
Hydrophobic surface: 242.096	Hydrophilic surface: 144.18

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.