MMsINC Database Search


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MMsINC code: MMs00487507

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1c2c(ccc(OC)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C13H14O3/c1-7-8(2)13(14)16-12-9(3)11(15-4)6-5-10(7)12/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4251 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -3.3292	SlogP: 2.71602	Reactive groups: 0

Topological Properties
Globularity: 0.0236945	Sterimol/B1: 2.02244	Sterimol/B2: 2.37754	Sterimol/B3: 2.52605
Sterimol/B4: 6.65911	Sterimol/L: 13.1562

Surface and Volume Properties
Accessible surface: 428.596	Positive charged surface: 288.255	Negative charged surface: 140.342	Volume: 214
Hydrophobic surface: 372.16	Hydrophilic surface: 56.436

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.