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MMsINC code: MMs02321686

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

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

InChI:

InChI=1/C10H12O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0823 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.82413	SlogP: 1.9427	Reactive groups: 0

Topological Properties
Globularity: 0.074343	Sterimol/B1: 2.21028	Sterimol/B2: 3.23393	Sterimol/B3: 3.23586
Sterimol/B4: 5.06995	Sterimol/L: 12.6911

Surface and Volume Properties
Accessible surface: 402.448	Positive charged surface: 237.233	Negative charged surface: 165.215	Volume: 180.625
Hydrophobic surface: 276.622	Hydrophilic surface: 125.826

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

MMs02321687
NCID-ZINC01689116