MMsINC Database Search


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MMsINC code: MMs02357051

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

OC(=O)CC(C(c1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C17H18O3/c18-12-15(11-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17-18H,11-12H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.394 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -2.81392	SlogP: 2.9017	Reactive groups: 0

Topological Properties
Globularity: 0.323276	Sterimol/B1: 3.56256	Sterimol/B2: 4.01482	Sterimol/B3: 4.31208
Sterimol/B4: 6.53336	Sterimol/L: 11.4782

Surface and Volume Properties
Accessible surface: 488.632	Positive charged surface: 295.462	Negative charged surface: 193.169	Volume: 268.25
Hydrophobic surface: 365.07	Hydrophilic surface: 123.562

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

MMs02357052
NCID-ZINC01734782