MMsINC Database Search


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MMsINC code: MMs02638252

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(C)c1cc2c(CC\C(=C\c3ccc([N+](=O)[O-])cc3)\C2=O)cc1

InChI:

InChI=1/C18H15NO4/c1-23-16-9-6-13-4-5-14(18(20)17(13)11-16)10-12-2-7-15(8-3-12)19(21)22/h2-3,6-11H,4-5H2,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.69 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.19295	SlogP: 3.81587	Reactive groups: 1

Topological Properties
Globularity: 0.0410466	Sterimol/B1: 3.02217	Sterimol/B2: 3.39862	Sterimol/B3: 4.02325
Sterimol/B4: 4.15644	Sterimol/L: 18.4941

Surface and Volume Properties
Accessible surface: 536.894	Positive charged surface: 291.254	Negative charged surface: 245.641	Volume: 284.875
Hydrophobic surface: 409.034	Hydrophilic surface: 127.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.