MMsINC Database Search


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MMsINC code: MMs00002325

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

O(C(=O)c1[nH]c2c(c1)c1c(cc2)cccc1)C

InChI:

InChI=1/C14H11NO2/c1-17-14(16)13-8-11-10-5-3-2-4-9(10)6-7-12(11)15-13/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6679 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -4.08731	SlogP: 3.1077	Reactive groups: 0

Topological Properties
Globularity: 0.00459543	Sterimol/B1: 2.37435	Sterimol/B2: 2.37564	Sterimol/B3: 4.16563
Sterimol/B4: 4.97006	Sterimol/L: 14.9094

Surface and Volume Properties
Accessible surface: 440.818	Positive charged surface: 254.476	Negative charged surface: 169.293	Volume: 217.75
Hydrophobic surface: 367.728	Hydrophilic surface: 73.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.