MMsINC Database Search


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MMsINC code: MMs01302359

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O(Cc1ccccc1)C(=O)CCCCCCCCC#C

InChI:

InChI=1/C18H24O2/c1-2-3-4-5-6-7-8-12-15-18(19)20-16-17-13-10-9-11-14-17/h1,9-11,13-14H,3-8,12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3496 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -5.54042	SlogP: 4.75021	Reactive groups: 1

Topological Properties
Globularity: 0.0266429	Sterimol/B1: 2.1159	Sterimol/B2: 3.61514	Sterimol/B3: 3.62751
Sterimol/B4: 4.8144	Sterimol/L: 22.8506

Surface and Volume Properties
Accessible surface: 622.485	Positive charged surface: 400.225	Negative charged surface: 222.261	Volume: 307.125
Hydrophobic surface: 562.774	Hydrophilic surface: 59.711

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: 0

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Ions/Tautomers related molecules: no related molecules available.