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MMsINC code: MMs02338127

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

OC(C(O)=O)(c1cc(C)c(C)c(c1)C)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-11-9-15(10-12(2)13(11)3)17(20,16(18)19)14-7-5-4-6-8-14/h4-10,20H,1-3H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.432 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.3414	SlogP: 3.24386	Reactive groups: 0

Topological Properties
Globularity: 0.218683	Sterimol/B1: 2.40318	Sterimol/B2: 3.54547	Sterimol/B3: 5.43194
Sterimol/B4: 6.77509	Sterimol/L: 12.5497

Surface and Volume Properties
Accessible surface: 494.121	Positive charged surface: 279.879	Negative charged surface: 214.241	Volume: 267.25
Hydrophobic surface: 390.898	Hydrophilic surface: 103.223

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02338128
NCID-ZINC01710978