MMsINC Database Search


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MMsINC code: MMs02793611

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)c1ccccc1C

InChI:

InChI=1/C17H18O2/c1-12(2)14-8-10-15(11-9-14)17(18)19-16-7-5-4-6-13(16)3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9959 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.16377	SlogP: 4.33762	Reactive groups: 0

Topological Properties
Globularity: 0.0642649	Sterimol/B1: 2.29268	Sterimol/B2: 3.05694	Sterimol/B3: 4.32374
Sterimol/B4: 6.11012	Sterimol/L: 16.2546

Surface and Volume Properties
Accessible surface: 514.313	Positive charged surface: 307.888	Negative charged surface: 206.425	Volume: 269
Hydrophobic surface: 447.94	Hydrophilic surface: 66.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.