MMsINC Database Search


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MMsINC code: MMs02179705

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OC(=O)C(CCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18O2/c18-17(19)16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16H,7,10,13H2,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0103 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.15012	SlogP: 3.87767	Reactive groups: 0

Topological Properties
Globularity: 0.0808357	Sterimol/B1: 3.52336	Sterimol/B2: 3.74469	Sterimol/B3: 3.93175
Sterimol/B4: 4.39988	Sterimol/L: 16.4056

Surface and Volume Properties
Accessible surface: 520.685	Positive charged surface: 300.122	Negative charged surface: 220.563	Volume: 266.25
Hydrophobic surface: 443.497	Hydrophilic surface: 77.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02179706
MDPI-ZINC03846249