MMsINC Database Search


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MMsINC code: MMs02684240

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)CC

InChI:

InChI=1/C12H12O3/c1-3-8-6-12(13)15-11-7-9(14-2)4-5-10(8)11/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4774 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.667	SlogP: 2.4076	Reactive groups: 0

Topological Properties
Globularity: 0.0470466	Sterimol/B1: 2.12438	Sterimol/B2: 2.44734	Sterimol/B3: 3.45118
Sterimol/B4: 7.17835	Sterimol/L: 12.1547

Surface and Volume Properties
Accessible surface: 400.486	Positive charged surface: 256.745	Negative charged surface: 143.74	Volume: 197.25
Hydrophobic surface: 302.477	Hydrophilic surface: 98.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.