MMsINC Database Search


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MMsINC code: MMs00717740

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1c2c(ccc(OCCC)c2C)C(=CC1=O)CC

InChI:

InChI=1/C15H18O3/c1-4-8-17-13-7-6-12-11(5-2)9-14(16)18-15(12)10(13)3/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)=60.0598 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.35645	SlogP: 3.49622	Reactive groups: 0

Topological Properties
Globularity: 0.0342288	Sterimol/B1: 2.64169	Sterimol/B2: 2.94344	Sterimol/B3: 3.49816
Sterimol/B4: 6.39587	Sterimol/L: 14.6201

Surface and Volume Properties
Accessible surface: 496.138	Positive charged surface: 328.454	Negative charged surface: 167.684	Volume: 249
Hydrophobic surface: 390.654	Hydrophilic surface: 105.484

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.