MMsINC Database Search


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MMsINC code: MMs00721370

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1c2c(ccc(OCCC)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C15H18O3/c1-4-8-17-11-6-7-13-10(3)12(5-2)15(16)18-14(13)9-11/h6-7,9H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0159 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.21293	SlogP: 3.5779	Reactive groups: 0

Topological Properties
Globularity: 0.0266731	Sterimol/B1: 2.86272	Sterimol/B2: 2.92038	Sterimol/B3: 3.56909
Sterimol/B4: 4.93861	Sterimol/L: 16.804

Surface and Volume Properties
Accessible surface: 488.806	Positive charged surface: 310.073	Negative charged surface: 178.732	Volume: 249.25
Hydrophobic surface: 384.291	Hydrophilic surface: 104.515

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.