MMsINC Database Search


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MMsINC code: MMs01638581

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O(C(=O)C1C2CC(C1)C=C2)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H15NO4/c17-15(14-8-11-1-4-12(14)7-11)20-9-10-2-5-13(6-3-10)16(18)19/h1-6,11-12,14H,7-9H2/t11-,12+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1242 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.66022	SlogP: 3.1166	Reactive groups: 0

Topological Properties
Globularity: 0.0833733	Sterimol/B1: 2.67259	Sterimol/B2: 3.02319	Sterimol/B3: 4.49203
Sterimol/B4: 4.56033	Sterimol/L: 15.9169

Surface and Volume Properties
Accessible surface: 503.825	Positive charged surface: 291.208	Negative charged surface: 212.617	Volume: 252.75
Hydrophobic surface: 364.53	Hydrophilic surface: 139.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.