MMsINC Database Search


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MMsINC code: MMs02335042

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C)c1c(ccc(OC)c1OC)C=1CCCC=1

InChI:

InChI=1/C14H18O3/c1-15-12-9-8-11(10-6-4-5-7-10)13(16-2)14(12)17-3/h6,8-9H,4-5,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6618 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.07979	SlogP: 3.2797	Reactive groups: 0

Topological Properties
Globularity: 0.120713	Sterimol/B1: 2.29363	Sterimol/B2: 2.94109	Sterimol/B3: 3.94771
Sterimol/B4: 6.8466	Sterimol/L: 13.2241

Surface and Volume Properties
Accessible surface: 474.05	Positive charged surface: 392.238	Negative charged surface: 81.8122	Volume: 241.375
Hydrophobic surface: 448.342	Hydrophilic surface: 25.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.