MMsINC Database Search


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MMsINC code: MMs02401996

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

OC(=O)C1C2CC(C=C2)C1c1ccccc1

InChI:

InChI=1/C14H14O2/c15-14(16)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,15,16)/t10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.182 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.19192	SlogP: 2.6769	Reactive groups: 0

Topological Properties
Globularity: 0.282431	Sterimol/B1: 3.47507	Sterimol/B2: 3.97681	Sterimol/B3: 4.02004
Sterimol/B4: 4.44115	Sterimol/L: 11.0404

Surface and Volume Properties
Accessible surface: 392.153	Positive charged surface: 266.141	Negative charged surface: 126.012	Volume: 206.75
Hydrophobic surface: 307.013	Hydrophilic surface: 85.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02401997
NCID-ZINC04769257