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MMsINC code: MMs01765622

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

OC(=O)C1CC=C(CC1c1ccccc1)C

InChI:

InChI=1/C14H16O2/c1-10-7-8-12(14(15)16)13(9-10)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3,(H,15,16)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3351 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -2.10914	SlogP: 3.2111	Reactive groups: 0

Topological Properties
Globularity: 0.159407	Sterimol/B1: 2.1134	Sterimol/B2: 3.74398	Sterimol/B3: 3.78503
Sterimol/B4: 7.33303	Sterimol/L: 12.4799

Surface and Volume Properties
Accessible surface: 430.698	Positive charged surface: 276.286	Negative charged surface: 154.413	Volume: 221.75
Hydrophobic surface: 337.442	Hydrophilic surface: 93.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01765623
IBS-ZINC01275741