MMsINC Database Search


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MMsINC code: MMs02368091

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O(C)c1cc2cc(ccc2cc1OC)C=O

InChI:

InChI=1/C13H12O3/c1-15-12-6-10-4-3-9(8-14)5-11(10)7-13(12)16-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0693 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.36963	SlogP: 2.6695	Reactive groups: 1

Topological Properties
Globularity: 0.0149549	Sterimol/B1: 2.03668	Sterimol/B2: 2.37348	Sterimol/B3: 2.38037
Sterimol/B4: 7.57865	Sterimol/L: 13.0553

Surface and Volume Properties
Accessible surface: 434.374	Positive charged surface: 301.015	Negative charged surface: 120.856	Volume: 210.75
Hydrophobic surface: 355.037	Hydrophilic surface: 79.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.