MMsINC Database Search


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MMsINC code: MMs02638101

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O1C(=O)C2(CC=C(CC2c2ccc([N+](=O)[O-])cc2)C)C(OC1(C)C)=O

InChI:

InChI=1/C18H19NO6/c1-11-8-9-18(15(20)24-17(2,3)25-16(18)21)14(10-11)12-4-6-13(7-5-12)19(22)23/h4-8,14H,9-10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8318 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -4.45365	SlogP: 3.241	Reactive groups: 0

Topological Properties
Globularity: 0.198855	Sterimol/B1: 2.62345	Sterimol/B2: 2.6785	Sterimol/B3: 5.15226
Sterimol/B4: 7.13886	Sterimol/L: 13.8464

Surface and Volume Properties
Accessible surface: 512.545	Positive charged surface: 268.527	Negative charged surface: 244.018	Volume: 305.75
Hydrophobic surface: 327.745	Hydrophilic surface: 184.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.