MMsINC Database Search


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MMsINC code: MMs00482100

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(Cc1ccccc1)C(=O)C(O)C

InChI:

InChI=1/C10H12O3/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0872 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.89128	SlogP: 1.377	Reactive groups: 0

Topological Properties
Globularity: 0.0969524	Sterimol/B1: 2.42886	Sterimol/B2: 2.51794	Sterimol/B3: 4.07249
Sterimol/B4: 4.86718	Sterimol/L: 12.7028

Surface and Volume Properties
Accessible surface: 396.98	Positive charged surface: 245.14	Negative charged surface: 151.84	Volume: 178.75
Hydrophobic surface: 286.429	Hydrophilic surface: 110.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.