MMsINC Database Search


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MMsINC code: MMs00608832

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1cccc1C(Oc1cccc(C)c1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6279 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.8849	SlogP: 3.11564	Reactive groups: 0

Topological Properties
Globularity: 0.0654836	Sterimol/B1: 2.45803	Sterimol/B2: 3.41077	Sterimol/B3: 3.42342
Sterimol/B4: 6.08043	Sterimol/L: 13.6805

Surface and Volume Properties
Accessible surface: 434.433	Positive charged surface: 224.506	Negative charged surface: 209.927	Volume: 211.375
Hydrophobic surface: 392.165	Hydrophilic surface: 42.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.