MMsINC Database Search


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MMsINC code: MMs02492277

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

OC1CC(C(O)=O)C(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H16O3/c18-15-10-14(17(19)20)16(11-6-2-1-3-7-11)13-9-5-4-8-12(13)15/h1-9,14-16,18H,10H2,(H,19,20)/t14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1376 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -2.93632	SlogP: 3.0519	Reactive groups: 0

Topological Properties
Globularity: 0.283377	Sterimol/B1: 2.86918	Sterimol/B2: 3.07759	Sterimol/B3: 5.03551
Sterimol/B4: 6.76417	Sterimol/L: 11.8829

Surface and Volume Properties
Accessible surface: 459.256	Positive charged surface: 276.376	Negative charged surface: 182.879	Volume: 256.625
Hydrophobic surface: 346.937	Hydrophilic surface: 112.319

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

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

MMs02492278
NCID-ZINC05733808