MMsINC Database Search


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MMsINC code: MMs02411546

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O=C1C(CCCC1C=O)(Cc1ccccc1)C

InChI:

InChI=1/C15H18O2/c1-15(10-12-6-3-2-4-7-12)9-5-8-13(11-16)14(15)17/h2-4,6-7,11,13H,5,8-10H2,1H3/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1184 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -2.56614	SlogP: 2.80347	Reactive groups: 1

Topological Properties
Globularity: 0.142562	Sterimol/B1: 2.30903	Sterimol/B2: 2.55781	Sterimol/B3: 4.7594
Sterimol/B4: 5.18174	Sterimol/L: 13.81

Surface and Volume Properties
Accessible surface: 435.235	Positive charged surface: 267.442	Negative charged surface: 167.793	Volume: 237.875
Hydrophobic surface: 341.113	Hydrophilic surface: 94.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02411549
NCID-ZINC04878247