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MMsINC code: MMs03507148

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

Oc1cc2c(cc(cc2)C(C(O)=O)C)cc1

InChI:

InChI=1/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2712 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.13345	SlogP: 2.7335	Reactive groups: 0

Topological Properties
Globularity: 0.0839752	Sterimol/B1: 2.34182	Sterimol/B2: 4.10844	Sterimol/B3: 4.24043
Sterimol/B4: 5.03865	Sterimol/L: 13.3243

Surface and Volume Properties
Accessible surface: 419.527	Positive charged surface: 240.83	Negative charged surface: 167.305	Volume: 206.125
Hydrophobic surface: 261.801	Hydrophilic surface: 157.726

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

MMs03507149
PUBCHEM-ZINC06037131