MMsINC Database Search


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MMsINC code: MMs02399142

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O(C(=O)\C=C\c1cc2CCCCc2cc1)C

InChI:

InChI=1/C14H16O2/c1-16-14(15)9-7-11-6-8-12-4-2-3-5-13(12)10-11/h6-10H,2-5H2,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0996 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -4.14867	SlogP: 2.75154	Reactive groups: 0

Topological Properties
Globularity: 0.0189937	Sterimol/B1: 2.94201	Sterimol/B2: 2.95067	Sterimol/B3: 3.9513
Sterimol/B4: 4.18543	Sterimol/L: 15.8828

Surface and Volume Properties
Accessible surface: 459.458	Positive charged surface: 314.539	Negative charged surface: 144.92	Volume: 225.75
Hydrophobic surface: 412.506	Hydrophilic surface: 46.952

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: 1

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Ions/Tautomers related molecules: no related molecules available.